Stone-Wales 欠陥をもつアームチェア炭素ナノチューブのHOMO-LUMOギャップのチューブ長依存性

溝口 則幸

doi:10.11545/ciqs.2011.0.P6.0

34th Symposium on Chemical Information and Computer Sciences, Nagasaki

DOI https://doi.org/10.11545/ciqs.2011.0.P6.0

Conference information

Host: Sponsor: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: Co-Sponsor: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Society of Computer Chemistry, Japan, Japanese Society for Information and Systems in Education (Approaval)

Poster Session

HOMO-LUMO gaps of armchair carbon nanotubes with Stone-Wales defect

*Noriyuki Mizoguchi

Author information

Keywords: armchair carbon nanotube, HOMO-LUMO gap, Stone-Wales defect

CONFERENCE PROCEEDINGS FREE ACCESS

Pages P6

Details

Abstract

The HOMO-LUMO gaps in armchair carbon nanotubes with Stone-Wales defect were calculated with PM3 method. It was found that the HOMO-LUMO gaps in armchair carbon nanotubes with Stone-Wales defects in two different orientations show an oscillatory behavior with a period of 3 with the increase of the number of carbon layers along the tube axis.

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