Accepted Manuscript

Ultrahigh stretching bond force constants of linear chains of carbon and boron nitride

C. Cab, J. Medina, M.L. Casais-Molina, G. Canto, A. Tapia

PII: S0008-6223(19)30497-X
DOI: https://doi.org/10.1016/j.carbon.2019.05.028
Reference: CARBON 14221

To appear in: Carbon

Received Date: 6 March 2019

Revised Date: 12 May 2019
Accepted Date: 13 May 2019

Please cite this article as: C. Cab, J. Medina, M.L. Casais-Molina, G. Canto, A. Tapia, Ultrahigh
stretching bond force constants of linear chains of carbon and boron nitride, Carbon (2019), doi: https://
doi.org/10.1016/j.carbon.2019.05.028.

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 ACCEPTED MANUSCRIPT

TITLE PAGE

Title of the manuscript:

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Ultrahigh stretching bond force constants of linear chains of carbon and boron nitride

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Authors information and affiliation:

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C. Cab1§, J. Medina1§, M. L. Casais-Molina1, G. Canto2, and A. Tapia1*

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1
Facultad de Ingeniería, Universidad Autónoma de Yucatán. C.P. 97310. Av. Industrias no
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Contaminantes, Periférico Norte, Cordemex, A.P. 150, Mérida, Yucatán, México.
2
Centro de Investigación en Corrosión, Universidad Autónoma de Campeche, C.P. 24039. Av.
Agustín Melgar s/n, Col. Buenavista, San Francisco de Campeche, Campeche, México.
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César A. Cab Cauich (C. Cab): cesar.cauich@correo.uady.mx

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Jorge A. Medina García (J. Medina): jorge.medina@correo.uady.mx

Melissa L. Casais-Molina (M.L. Casais-Molina): melissa.casais@correo.uady.mx
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Gabriel I. Canto Santana (G. Canto): gcanto@uacam.mx

Jorge A. Tapia González (A. Tapia): jorge.tapia@correo.uady.mx
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§
These authors contribute equally to this work.
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*Corresponding author information:

Dr. Jorge A. Tapia González
Facultad de Ingeniería, Universidad Autónoma de Yucatán (UADY), Mérida, Yucatán, México, CP.
97310. Tel: +52-999-930-0550, Fax: +52-999-930-0559
E-mail: jorge.tapia@correo.uady.mx

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LCC a) LBC d)
LCC
LBNC
(LDA) g)
0.06
LCC (GGA)
LCC (HSE06)
ε = -3% ε = -3%
LCCε = -3%
1Å

0.05
1Å
(PBE0)

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b) e)
LBNC (LDA) h)

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∆Ur (eV/cell)

LBNC (GGA)
0.04

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LBNC (HSE06)
ε = 0% ε = 0% ε = 0%
LBNC (PBE0)

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c) f)
LBC (LDA) i)

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0.03 LBC (GGA)

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LBC (HSE06)
ε = 3% ε = 3% ε = 3%
LBC (PBE0)

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B

0.02 0 2.74 0 1.42 0 4.05

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EP e/(Bohr)3

0.01 2
C

=
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∆ 2 = 0
0.00
-3 -2 -1 0 1 2 3
ε (%)
Graphical Abstract
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Ultrahigh stretching bond force constants of linear chains of carbon and boron nitride
C. Cab1§, J. Medina1§, M. L. Casais-Molina1, G. Canto2, and A. Tapia1*

1
Facultad de Ingeniería, Universidad Autónoma de Yucatán. C.P. 97310. Av. Industrias no
Contaminantes, Periférico Norte, Cordemex, A.P. 150, Mérida, Yucatán, México.

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2
Centro de Investigación en Corrosión, Universidad Autónoma de Campeche, C.P. 24039. Av.
Agustín Melgar s/n, Col. Buenavista, San Francisco de Campeche, Campeche, México.

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§
These authors contribute equally to this work.

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ABSTRACT

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Stretching bond force constants (kr ) describing the bond stiffness of linear chains of carbon (LCC),
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boron (LBC), and boron nitride (LBNC) are calculated using density functional theory. The effect
of employing different exchange-correlation functionals for kr calculation is discussed using the
local density approximation (LDA), the generalized gradient approximation (GGA) and two
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nonlocal hybrid density functionals (PBE0 and HSE06). The highest value of kr was obtained for
LCC using LDA (12.25 mdyn/Å), while the lowest value was for LBC using GGA (4.82 mdyn/Å).
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For the first time for LBNC, the kr values of 10.56, 10.35, 10.99 and 11.00 mdyn/Å were predicted
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using LDA, GGA, PBE0 and HSE06 respectively. The comparison between these three linear
chains allowed for the elucidation of the effect and differences in bond stiffness of carbon
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substitution by boron and boron nitride atoms inside an atomic linear arrangement. Our theoretical
calculations suggest that under tension, linear boron nitride chains are the second stiffest
nanomaterials ever reported up to now.
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1. Introduction
Carbon nanostructures have boosted developments in nanoscience and nanotechnology over the
past 30 years in the fields of physics, electronics, optics, mechanics, biology and medicine due to
their unique physical and chemical properties, including electric conductivity, and chemical
stability [1]. Nanostructures such as zero-dimensional (0D) fullerenes, one-dimensional (1D)
nanotubes, two-dimensional (2D) graphene, and three-dimensional (3D) diamond are some
examples that demonstrate the versatile chemical nature of carbon, which can form a wide variety
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of nanostructures based on sp–, sp2–, sp3– or mixed sp2–sp3-carbon hybridization. In addition, there
are one-dimensional (1D) carbon structures based on sp-hybridization of carbon atoms, e.g., 1D sp-
carbyne [2,3]. Linear carbon chains (LCC) are considered as ideal 1D sp-carbon structures based on
cumulene and polyyne configurations and have been observed since 2003 with the electron
microscope [4]. Cumulene is formed by carbon atoms with double bonds throughout the chain

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(=C=C=C=C=C=), while polyyne is composed of alternating single and triple bonds
(−C≡C−C≡C−C≡). Cumulene has a uniform distribution of π electrons along the chain, leading to

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metallic conductivity. However, polyyne is a semiconductor since most of the π electrons are
located at the triple bonds, so the continuous distribution of the electrons is interrupted at every

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single bond [3]. Some previous studies reported that an isolated LCC shows a dimerization in their
bonds between atoms (polyyne configuration) with a semiconductor character due to the Peierls
distortion [5-9], and that a Peierls phase transition can be induced by sufficiently large strain

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conditions [3,10,11]. However, in experimental measurements on finite chains a metallic character
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(cumulene configuration) is observed, therefore both LCC configurations could coexist under
appropriate experimental conditions [3,8,10]. In recent years, a large number of fascinating
electrical and optical properties have been predicted from both theoretical and experimental studies
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on LCC structures, and it has become an extensive area of research due to their possible
applications in nanoelectronic or spintronic devices [9], nonlinear optical materials [12], molecular
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cables and other uses [7,13,14]. The theoretical investigations of the atomic structure and
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mechanical properties of LCC structures demonstrated a relationship between scale and odd/even
effect’s in chains with more than 4, and less than 12 carbon atoms, i.e., carbon chains with an odd
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number of atoms are stronger and less fragile than the even-numbered chains [7,15]. The DFT
studies of the dynamic properties in strained LCC structures predicted two new structures besides
cumulene and polyyne configurations [11,16,17]. Also, theoretical calculations have suggested that
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under tension, LCC structures could be twice as stiff as known carbon materials, i.e., carbon
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nanotubes, graphene and diamond [9,15,18]. Moreover, although carbon atomic chain structures
might be extremely stiff against strain, they might also allow bending deformation without
influencing their properties [19].
Like carbon nanostructures, boron nitride (BN) nanostructures present a wide variety of physical
and chemical properties with multiple applications for industry, science and technology. BN
nanostructures are of particular interest in the fields of nanoelectronics, optoelectronics, field
emission and lubrication in extreme temperature conditions [20]. Compared to carbon atom (C) a
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nitrogen atom (N) contains one additional electron and a boron atom (B) lacks one electron. The
analogy between carbon and BN structures has been confirmed by the discovery of carbon and BN
nanotubes as single and multiwalled arrangements [21-23], as well as by the isolation of single
layers of graphene and hexagonal boron nitride (h-BN) [24,25]. In this regard, BN nanotubes,
structurally related to carbon nanotubes, have high chemical stability, as well as extraordinary

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mechanical properties, and present an electrically insulating character, with potential applications in
nanoelectromechanical systems and optoelectronics [26,27]. Single-walled BN nanotubes, as

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mechanical resonators, could have great potential for their use in the detection of macromolecules,
bacteria or viruses. Moreover, the reduction of nanotube diameter could enhance the mass

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sensitivity [28], however the synthesis of these nanostructures still faces numerous difficulties
[29,30].
In 2014, Cretu et al. [31] reported the experimental formation of boron nitride atomic chains, which

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were predicted (to be possible) in similar conditions to carbon chains by Abdurahman et al. [32] in
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2002. Compared with carbon atomic chains, linear boron nitride chains (LBNC) have an alternative
arrangement of polar/covalent B-N bonds and different electrodes of contact coupling, which shown
some unusual properties in functional atomic electronic devices [33]. For example, their magnetism
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and spin-dependent electronic transport properties, studied with first-principles methodology,

demonstrated that short LBNC (with one N atom more than B) present a spin-filtering effect with a
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high spin-polarization ratio (>90%) under low bias voltages [34]. Another previous theoretical
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study on the influence of tensile stress on the electronic transport properties of LBNC demonstrated
that stress application could induce a significant band gap reduction of ~1 eV [13]. However, within
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the current literature related to the mechanical properties of LBNC, the stretching bond force
constants values have not yet been reported. In general, BN structures have a large electronic band
gap that confers on them complementary electronic properties compared to carbon allotropes with
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similar structures.
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Boron is a carbon-like material regarding its capability to form stable molecular networks
covalently bonded [35], therefore, extensive studies for boron nanomaterials have also been
conducted. Pure boron nanostructures could have unique properties that make them potentially
useful for electronic and optical applications due to electron confinement effects similar to those of
graphene and carbon nanotubes [36]. Since 1987, there has been experimental scientific evidence of
the synthesis of various boron nanomaterial structures in zero, one, and two dimensions [35,37-39].
At present, technological advances have allowed the synthesis of nanosheets and nanotubes of
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boron with high crystallinity [36,40,41]. Furthermore, uniform crystalline boron nanowires have
also been developed exhibiting a very high specific fracture strength of 3.9 GPa·cm3/g and a
specific elastic modulus of 130.6 GPa·cm3/g [42]. However, there is still no experimental evidence
of the synthesis of linear chains of boron (LBC).
A prediction made in 1987 suggested that LBC inside of infinite arrangement may be exhibiting

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ferromagnetic properties [43], what would be contrasting with the magnetic properties presented in
LCC and LBNC. In 2014, Cretu et al. [31] predicted that LBC synthesis would have an equidistant

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configuration of 1.55 Å with a metallic character, i.e., these chains would be one of the thinnest
nanoconductors. Liu et al. confirmed this result later in 2017, with a theoretical study implementing

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first-principles calculations [2]. Here, a reversible structural phase transition between metallic and
semiconductor character was related to the tensile strain influence.
The elastic properties estimations in nanoscale systems have been mostly based on theoretical

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predictions due to the experimental difficulties implicit in the manipulation and properties
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measurement of the nanomaterials. In this regard, the advancement in simulation tools and
computer processors have allowed the development of detailed and accurate quantum mechanics
simulations oriented to solid states, such as density functional theory (DFT) [44]. The research
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advances in 2D materials are pushing toward the growth and isolation of novel 2D structures,
beyond graphene and h-BN, especially hybrid materials (such as boron, nitride, and carbon),
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stimulating too the enthusiasm to explore 1D monoatomic chain formations composed of B, N, and
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C elements [2,45-47]. The potential technological applications of carbon, boron, and boron nitride
nanostructures provide a strong motivation to investigate the mechanical properties of these
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nanomaterials and how their properties can be tuned by a variety of phenomena, such as mechanical
strain. In this regard, the chemical hardness of a nanostructure is a measure of the resistance to the
modification of the electron density and is directly correlated to the bond force constants [48]. This
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effect can be explained by the stretching bond force constant ( ) through the behavior of charge
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density when the system is subjected to strain. In a previous theoretical research, a dependence
between and the hybridization state of the chemical bond was reported [49].
For one-dimensional nanomaterial under pure uniaxial stress, the elastic properties only depend on
the parameter; thereby the bond force constants for atomic linear chains of carbon, boron, and
boron nitride are still needed. In this regard, the knowledge of these force constants could be a
powerful tool as parameter input for codes employed to study molecules composed of large chains
of the species studied here. In the present study, we used the DFT with classical and hybrid
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functionals to elucidate the effect on the charge density distribution of linear carbon, boron, and
boron nitride chains when different strain conditions are imposed. The effect and difference in the
bond stiffness of carbon substitution by boron and boron nitride atoms inside an atomic linear
arrangement are quantified and compared by means of stretching bond force constant calculations.
In this work, we also compare these linear structures with previous works on other carbon, boron,

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and boron nitride arrangements, which highlights LBNC as the nanomaterial with the second
highest value of parameter, above of the other carbon nanostructures, except LCC.

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2. Methodology

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2.1. Density functional theory calculations
Calculations were performed in the framework of density functional theory (DFT) using the Vienna
ab initio simulation package (VASP) [50,51], with projector augmented wave potentials [52,53].

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Here the generalized gradient approximation (GGA) proposed by Perdew et al. [54], the local
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density approximation (LDA) proposed by Ceperley-Alder [55], and two forms of nonlocal hybrid
density functionals, were used for exchange-correlation potential, in combination with
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pseudopotentials and a plane-wave basis set [51]. One of the nonlocal hybrid density functional
here implemented did not consider a screening function to split the PBE exchange (PBE0) [56-58],
while the other hybrid density functional does it (HSE06) [59-61]. The Brillouin zone was sampled
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with 80 special k-points [62], considering a high value of energy cutoff (550 eV) to determine the
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size for the plane-wave basis set, in all calculations with the four density functionals.
For the structural relaxation, an optimized calculation was performed without symmetry constraints,
considering the gradient conjugated methodology with a maximum force criteria of 1 × 10−2 eV/Å.
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To simulate the effect of stretching deformations in all linear nanostructures, unit cells with two
atoms were modeled keeping a distance of 15 Å between neighboring chains to minimize their
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interactions.
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2.2. Calculation of stretching bond force constants

The relaxed bond lengths in each system were referenced according to their equilibrium position
( ). When the linear chain is subjected to mechanical stress due to uniaxial forces, the
displacement of individual atoms is influenced by chemical bonds, generating a structural
deformation as a response. In one-dimensional restriction such as that of linear atomic chains under

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uniaxial stress, one possible degree of freedom exists as the deformation occurs, namely stretching
(Figure 1).

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Figure 1. Bond stretching deformation.

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The methodology used here to achieve the stretching bond force constants for LCC, LBC, and

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LBNC, begins with the respective calculation of the relaxed bond length for each linear chain,
under unrestricted structural conditions. In Figure 1, Δ is the bond stretching deformation (Δ
), where represents the equilibrium or no strained bond length, and is the final or strained
bond length.
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The linear elasticity was assumed, based on data analysis for stretching potential energy close to the
equilibrium position. Here, the stretching bond force constant ( ) is defined as the slope of a linear
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relationship between bond force and bond stretching deformation, when the system is under strain
state. Under these conditions, the stretching potential energy ( ) is quadratic, and is related to the
can be computed by means of the second derivative of
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bond stretching deformation, mearing that

stretching potential, i.e.,
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1)
∆
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Here, refers to the stretching potential energy per chemical bond, and was calculated when the
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bond length was slightly varied from the equilibrium configuration up to a strain (
/ ) of ±3%, with steps of 0.5%, yielding that a second-order polynomial fitting allows obtaining
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an analytically differentiable expression for calculation by means of Equation (1).

3. Results and Discussion

The studies on the structural properties of isolated LCC, LBC, and LBNC were performed and
compared with current literature to test the considered set-up values in the methodology section (see
Table 1). Initially, LCC was relaxed; resulting in a polyyne configuration with a bond length

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alternation (δ) quantified as the difference between the larger and shorter bond length. An
alternating C–C bond length of 1.265 Å and 1.300 Å was obtained for GGA, while for LDA the
bond length values were 1.260 Å and 1.291 Å. All these structural results were found to be in
agreement with previous reports that considered LDA and GGA functionals [32,63,64]. For hybrid
density functionals, the bond lengths of LCC shown a bigger δ than LDA (δ = 0.031 Å) and GGA

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(δ = 0.035 Å), resulting with bond length values of 1.226 Å and 1.330 Å for PBE0 (δ = 0.104 Å),
while for HSE06 the bond length values were 1.234 Å and 1.320 Å, with a δ = 0.086 Å.

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For linear boron nitride chain (LBNC), the equidistant bond lengths were 1.310 Å for GGA and the
same value of 1.302 Å for LDA, PBE0, and HSE06, here these bond length values were in

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agreement with the ideal infinite LBNC reported by Cretu et al. (1.31 Å) [31] and by Abdurahman
(1.301 Å) [32]. From the energetic optimization to find the relaxed bond length on LBNC, we found
a poor influence of the screening function on PBE exchange parts of HSE06, when this structural

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value was compared with the PBE0 result. Furthermore, the bond lengths of 1.550 Å for GGA and
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1.539 Å for LDA, obtained in the linear boron chain (LBC) agreed with the previous theoretical
predictions with GGA (1.550 Å) for the same nanostructure [2,31]. The hybrid functionals reported
bond length values of LBC between GGA and LDA results, with 1.544 Å and 1.545 Å for PBE0
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and HSE06, respectively.

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Table 1. Bond length values in linear carbon, boron, and boron nitride arrangements predicted
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herein and reported in the literature.

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System Source Methodology Bond distance (Å)

1.260 (C≡C)
DFT-LDA
C

1.291 (C−C)
1.265 (C≡C)
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DFT-GGA
1.300 (C−C)
LCC This work
1.226 (C≡C)
DFT-PBE0
1.330 (C−C)
1.234 (C≡C)
DFT-HSE06
1.320 (C−C)

LCC Ref. [32] DFT-LDA 1.246 (C≡C)

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1.286 (C−C)

1.253 (C≡C)
LCC Ref. [63] DFT-GGA
1.287 (C−C)
1.257 (C≡C)
LCC Ref. [64] DFT-LDA
1.291 (C−C)

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DFT-LDA 1.302 (B-N)
DFT-GGA 1.310 (B-N)

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LBNC This work
DFT-PBE0 1.302 (B-N)
DFT-HSE06 1.302 (B-N)

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LBNC Ref. [31] DFT-GGA 1.310 (B-N)
LBNC Ref. [32] DFT-LDA 1.301 (B-N)

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DFT-LDA 1.539 (B-B)
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DFT-GGA 1.550 (B-B)
LBC This work
DFT-PBE0 1.544 (B-B)
DFT-HSE06 1.545 (B-B)
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LBC Ref. [2] DFT-GGA 1.550 (B-B)

LBC Ref. [31] DFT-GGA 1.550 (B-B)
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3.1 DFT predictions of bond force constants

Compression and tension have different effects on the structural strain response in nanoscale, due to
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the way and the ease through which charge density is distributed between atoms under different
structural conditions. However, an applied stress generating small deformation allows us to get
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second-order polynomial data fitting between variations and Δ changes, meaning that a linear
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relationship between bond force and bond displacement can be obtained. The uniaxial tension and
compression effects on strain ( ) for the LCC, LBC, and LBNC are presented in Figure 2. Here, the
data points represent the stretching potential energy values with the unstressed value as reference
(Δ ), when strain variations of ±3% are applied. In Figure 2, circles, triangles, and diamonds are
related to LCC, LBNC, and LBC respectively, and a specific color was related to each exchange-
correlation functional with black, red, darkviolet, and darkgreen for LDA, GGA, HSE06, and
PBE0, respectively. In this figure, the dotted lines depict a second-order polynomial fitting.

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According to the analysis and comparison of the fitting curves between the four exchange-
correlation functionals (LDA, GGA, PBE0, and HSE06) with the second-order polynomials
presented in Figure 2, the LCC curves were the most closed, i.e., the coefficients (constants directly
related to ) preceding the quadratic variables of these polynomials are of greater magnitude
compared to the LBNC and LBC systems. As a result, the values in the LCC system were of

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greater magnitude in all exchange-correlation functionals, followed by LBNC. The lowest
magnitudes of were obtained for the LBC system in all exchange-correlation functionals, making

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this nanomaterial the softest of the three.
The graphical representations for polynomial fitting of the LBNC system are very close to those of

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LCC, meaning that LBNC constants are also very close (see Figure 2).

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0.06 LCC (LDA)
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LCC (GGA)
LCC (HSE06)
0.05 LCC (PBE0)
LBNC (LDA)
∆Ur (eV/cell)

LBNC (GGA)
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0.04 LBNC (HSE06)

LBNC (PBE0)
LBC (LDA)
0.03 LBC (GGA)
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LBC (HSE06)
LBC (PBE0)
0.02
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0.01
EP

0.00
-3 -2 -1 0 1 2 3
ε (%)
C
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Figure 2. Variation of stretching potential energy ( ) due to strain ( ) for LCC (circles), LBNC
(triangles), and LBC (diamonds), with DFT using LDA (in black color), GGA (in red color),
HSE06 (in darkviolet color), and PBE0 (in darkgreen color) functionals.

The calculations for LCC, LBNC, and LBC were performed according to Equation (1) in a linear
regime. Here the stretching force and bond displacement hold a linear relationship. A summary of
values obtained with data collected from the literature are shown and compared in Table 2.
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Table 2. Stretching bond force constants ( ) of LCC, LBC, and LBNC arrangements predicted
herein and reported in the literature for other nanostructures (composites of C, N, and B) with
different methodologies and exchange-correlation functionals.

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System Methodology Reference
(mdyn/Å)

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DFT-LDA 12.250
DFT-GGA 11.910
LCC This work

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DFT-PBE0 11.920
DFT-HSE06 12.070
LCC DFT-GGA 11.821 Ref. [63]
LCC DFT-GGA
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DFT-LDA 10.560
DFT-GGA 10.350
LBNC This work
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DFT-PBE0 10.990
DFT-HSE06 11.000
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DFT-LDA 4.940
DFT-GGA 4.820
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LBC This work

DFT-PBE0 5.060
DFT-HSE06 5.050
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LBC DFT-GGA 4.754 Ref. [2]

Benzene Experimental Fitting 7.620 Ref. [65]
C

Benzene Ab-initio Calculations 6.520 Ref. [66]

DFT-LDA 7.930
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Benzene Ref. [49]

DFT-GGA 7.670
DFT-LDA 7.400
Graphene Ref. [49]
DFT-GGA 6.880

h-BNª DFT-GGA 6.169 Ref. [48]

h-BNª Molecular Mechanics 5.950 Ref. [67]

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SWCNTb Morse Potential 7.860 Ref. [68]

SWCNTb (10,10) DFT-LDA 5.058 Ref. [69]

SWBNNTc Molecular Mechanics 4.865 Ref. [70]

C20 DFT-GGA 6.110 Ref. [71]

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C50 DFT-GGA 6.860 Ref. [71]

C60 DFT-GGA 6.910 Ref. [72]

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Tersoff Potential 5.600
C60 Ref. [73]
Brenner Potential 6.510

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C60 Vibrational Modes 7.600 Ref. [74]
C60 Atomic Bonding Model 6.720 Ref. [75]

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ª h-BN: Hexagonal Boron Nitride
b
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Single-Walled Carbon Nanotube
c
Single-Walled Boron Nitride Nanotube
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Table 2, shows that the differences in the calculated values of between four exchange-correlation
functionals (LDA, GGA, PBE0, and HSE06) for one kind of chain can be within 6.28%, however
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only between hybrid functionals (PBE0 and HSE06) the differences in one kind of chain can
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decrease to 1.26%. The lowest difference (2.85%) between four exchange-correlation functionals
was for LCC. Furthermore, the values obtained for LCC with four exchange-correlation
functionals (LDA, GGA, PBE0, and HSE06) are greater than those obtained for LBNC and LBC.
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The calculated values for LBNC are high and close to obtained for LCC, here the difference
in LBNC was lower than 0.1%, when the hybrid functionals were compared only. On the other
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hand, values for LBC are smaller than the calculated values for LCC and LBNC nanostructures,
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and when only hybrid functionals in LBC were compared, the difference between theirs values
decreased to 0.2%.
Furthermore, in Table 2, the calculated values obtained with four exchange-correlation
functionals for LCC system are greater than for any other nanostructure, including any other carbon
arrangement, i.e., fullerenes, graphene, and nanotubes. These results confirm other previous reports
where it was argued that carbon chains are more rigid under tension than other allotropic carbon
structures, including diamond [9,18].

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It is noteworthy that this greater stiffness in atomic linear structures formed by simple sp-type
bonds appears also in chains composed of boron and nitrogen arrangements (see Table 2). In this
table, high values for LBNC are 67% greater in comparison with the predicted value of h-BN
system in two dimensions (6.169 mdyn/Å), both calculated with GGA for the exchange-correlation
functional [48]. From Table 2, it is noticeable that values from LBNC are higher than from the

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other kinds of carbon nanostructures except the carbon chains. The obtained for LBNC makes
this nanomaterial, in one dimension, the second most rigid under tension, reported to date.

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The values for LBC are compared in Table 2, showing that these values are below the
values for any carbon nanostructure. It is remarkable that only a few values have been

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reported for nanomaterials exclusively formed by boron atoms arrays. However, these values could
be greater than presented in nanomaterials formed by boron and nitrogen arrays, such as nanotubes
[70].

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The charge density distribution for the GGA functional is presented in Figure 3. Here, the color
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range is from blue for low charge density zones to red regions for large electron density, with limit
values of 2.74, 1.42, and 4.05 e/Bohr3 corresponding to LCC, LBC, and LBNC arrangements
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respectively. Figure 3(a-c) show the charge density distribution in LCC for a stretching deformation
of 3%, 0%, and +3% respectively. From Figure 3(a), it is interesting to note that bond length
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alternation of LCC is close to disappearing, yielding to a cumulene configuration due to a

compressed state, making the charge density located between their carbon atoms similar throughout
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all the chain. Contrasting with the compressed state, the charge densities between carbon atoms in
Figure 3(b and c), present differences in red intensities, which are related to the bond length
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alternation. A high and low intensity of red color can be observed for short and large bond lengths
respectively. These differences between charge densities in consecutive chemical bonds were
increased when the tension was applied, confirming the effects of uniaxial tension on the bond
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length alternation of LCC previously predicted by Cahangirov et al. [7].

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The charge density located between boron atoms in LBC under stretching deformations of 3%,
0%, and +3%, are presented in Figure 3(d-f). Here, unlike to LCC, the LBC system has the same
bond length (same intensity of charge density between boron atoms) throughout the chain, and this
structural feature is maintained under uniaxial tension and compression conditions. Figure 3(d-f),
show how the intensity in charge densities between boron atoms decreased as the bond lengths in
LBC increased from 3% to +3% for values.

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Unlike the bonds in LCC and LBC, the chemical bonds in of LBNC show a clearer dipolar
character, with the highest electron density associated with nitrogen atoms, and make the boron
atoms appear without charge for the range of charge density selected [13]. This charge behavior in
LBNC was accentuated more as strain values was carried from 3% to +3% (see Figure 3(g-i)).
The charge density between boron and nitrogen atoms in a linear chain under uniaxial stress

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presented a similar tendency to that of the LBC system, with a decreasing intensity of charge
densities between boron and nitrogen atoms as bond lengths in LBNC increases. This charge

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density behavior in LBNC is shown in Figure 3(g-i) for stretching deformations of 3%, 0%, and
+3% respectively. Note that the magnitude of stretching bond force constants of LCC, LBC, and

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LBNC are related to the opposition to the charge density changes when the systems are subjected to
strain, and not to the highest values of charge density between atoms in nanostructures.

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LCC a) LBC d) LBNC g)
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ε = -3% ε = -3% ε = -3%

1Å
1Å

b) e) h)
D
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ε = 0% ε = 0% ε = 0%
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c) f) i)
C
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ε = 3% ε = 3% ε = 3%
B

0 2.74 0 e/(Bohr)3 1.42 0 4.05

Figure 3. Charge density distribution obtained from DFT calculations with GGA functional for
three states of unidimensional deformation corresponding to 3% (top), 0% (middle),

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and +3% (bottom) in LCC (a, b, c), LBC (d, e, f), and LBNC (g, h, i). Here the dark circles
indicate the positions of atoms.

4. Conclusion
In conclusion, ab initio computations based on density functional theory (DFT) were used to obtain

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the stretching bond force constants ( ) of linear chains of carbon (LCC), boron (LBC), and boron
nitride (LBNC). Here were evaluated using four exchange-correlation functionals (LDA, GGA,

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PBE0 and HSE06), and they presented differences between hybrid functionals lower than 1.26% for
each kind of chain. The highest value corresponds to LCC with LDA functional (12.25 mdyn/Å),

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while the lowest value was obtained for LBC using GGA (4.820 mdyn/Å). For calculations in
LBNC, the hybrid functional HSE06 presented the highest value (11.00 mdyn/Å), while the lowest
value was obtained using GGA (10.35 mdyn/Å). All values of LBNC are near to that obtained

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for LCC, indicating that the linear boron nitride chain is the one-dimensional nanomaterial with an
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ultrahigh value of stretching bond force constant, even higher than those of nanotubes, graphene,
and fullerenes. In addition, the present study shows that linear boron chains exhibit values
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slightly below those of carbon and boron nitride nanotubes. The charge density analysis on the
chains reveals that compression and tensile stress caused noticeable changes in their charge density
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between atoms, being related to their respective chemical nature and bond length variations. Our
calculations support the experimental findings of the high resistance to stress of carbon chains and
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report for the first time values for boron nitride in linear arrangement, offering additional
physical insights into these values, in particular for one-dimensional nanomaterials with an
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ultrahigh stretching bond force constant.

Acknowledgments
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The authors acknowledge the Facultad de Ingeniería of the Universidad Autónoma de Yucatán
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(FIUADY) for easing this work, and Mr. Gerard Verdier for the language assistance in the
document.

Funding information
This study has been funded by the Consejo Nacional de Ciencia y Tecnología (CONACYT) of
México, under the Project 255571 of the CB-2015.

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