速報
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
キーワード:
Zigzag CNT,
Topological resonance energy,
Algebraic structure count,
Aromaticity,
Clar structure.
2015 年 14 巻 3 号 p. 85-87
詳細
2015 年 14 巻 3 号 p. 85-87
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 Kekulé structure count or not.
