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HOMO-LUMO gaps of armchair carbon nanotubes with Stone-Wales defect
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- Mizoguchi Noriyuki
- Meiji pharmaceutical university
Bibliographic Information
- Other Title
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- 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
Description
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.
Journal
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- Proceedings of the Symposium on Chemoinformatics
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Proceedings of the Symposium on Chemoinformatics 2011 (0), P6-P6, 2011
Division of Chemical Information and Computer Sciences The Chemical Society of Japan
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Details 詳細情報について
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- CRID
- 1390001205737904768
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- NII Article ID
- 130005054566
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- Data Source
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- JaLC
- CiNii Articles
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- Abstract License Flag
- Disallowed