Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
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Reduced HOMO-LUMO Gapを用いたCNTの電子構造の炭素数依存性の解析
森川 大野村 泰志溝口 則幸
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2016 年 14 巻 6 号 p. 186-188

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The carbon number dependences of the chemical stabilities the several kinds of carbon nanotubes (CNTs) with unique Clar formula were examined by means of reduced HOMO-LUMO gap. It was found that the distributions of reduced HOMO-LUMO gaps of CNTs are divided into two regions with a border line of reduced HOMO-LUMO gap = about 3.0 and that the dependences on the tube length have distinct characters in the two regions. The difference in the dependences on the tube length is characterized by the existence of the 4n-conjugated circuit and by the existence of the fully-benzenoid structure. It was also indicated that the existence of the fully-benzenoid structure generates chemical instability in CNTs.

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