709 TB-MD による単層カーボンナノチューブの引張り変形下における原子・電子構造解析

概要

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Electronic states of carbon nanotubes under uniaxial deformation are analyzed using the Tight-binding molecular dynamics. It is known as a curious and applicable phenomenon that the band gap drastically changes according to the chiral vector which characterizes the geometric property of the carbon nanotube. There are a few studies that have treated correlativity between mechanical and electronic characters. Most of the previous works have been calculated at OK, and used empirical potential in relaxation. In this study, we calculate the atomistic and electronic structure changes under tensile deformation by Tight-binding Molecular Dynamics at OK and 300K. As a result, we obtained similar band gap change to the theory reported by L. Yang et al. at OK. And it is found that the band gap lower at 300K than at OK.
一般社団法人日本機械学会の論文