The Tube Length and Diameter Dependence of Electronic Structures in Zigzag Carbon Nanotubes

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 T...

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Bibliographic Details
Published in:Journal of Computer Chemistry, Japan Japan, 2015, Vol.14(3), pp.85-87
Main Authors: MORIKAWA, Dai, NOMURA, Yasushi, MIZOGUCHI, Noriyuki
Format: Article
Language:English
Subjects:
Algebra
Algebraic structure count
Aromaticity
Carbon nanotubes
Clar structure
Counting
Electronic structure
Mathematical analysis
Stability
Topological resonance energy
Tubes
Tubes (electronic)
Zigzag CNT
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Summary: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.
ISSN:1347-1767
1347-3824
DOI:10.2477/jccj.2015-0037