Abstract
Stretching bond force constants (kr) describing the bond stiffness of linear chains of carbon (LCC), 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 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). For the first time for LBNC, the kr values of 10.56, 10.35, 10.99 and 11.00 mdyn/Å were predicted 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 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.
Published Version
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