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Both a molecular dynamics analysis and the first principle calculation were applied to the explication of the relationship between the three-dimensional deformation of a CNT and a graphene sheet and their electronic conductivity,. In this study, various combinations of double-walled carbon nanotube structures were modeled for the analyses. The change of the resistivity of multi-walled carbon nanotubes (MWCNTs) under uni-axial strain was analyzed by applying the abinitio calculation based on density functional theory. Since a CNT consists of a six-membered carbon ring, the change of the band structure of a graphene sheet was also analyzed by applying the abinitio calculation based on density functional theory.
Date of Conference: 16-18 April 2012