<Title:> ジグザグ型CNTの電子構造のチューブ長依存性とチューブ径依存性
<Author(s):> 森川 大, 野村 泰志, 溝口 則幸
<Corresponding author E-Mill:> 13st309e(at)shinshu-u.ac.jp
<Abstract:> The effects of the tube length and diameter on the thermodynamic stability and chemical reactivity of zigzag carbon nanotubes (CNTs) with finite-length Clar cell (FLCC) were examined by means of topological resonance energy (TRE) and algebraic structure count (ASC), respectively. It was found that TRE and HOMO-LUMO gap in FLCC-(3,0) CNT with fully-benzenoid oscillate as functions of the tube length with the period of 2. In contrast, FLCC-(4,0) and (5,0) CNTs were found to have the tube length dependence different from that of FLCC-(3,0) CNT. This difference in tube diameter (chiral-index) dependence was found to be characterized by whether ASC is equal to Kekule structure count or not.
<Keywords:> Zigzag CNT, Topological resonance energy, Algebraic structure count, Aromaticity, Clar structure.
<URL:> https://www.jstage.jst.go.jp/article/jccj/14/3/14_2015-0037/_article/-char/ja/
