Energetics and π-electronic structure of polyhex nanotubes

被引：5

作者：

Diudea, MV ^{[1
]}

Balaban, TS

Kirby, EC

Graovac, A

机构：

[1] Univ Babes Bolyai, Fac Chem & Chem Engn, R-3400 Cluj Napoca, Romania

[2] Forschungszentrum Karlsruhe, Inst Nanotechnol, D-76021 Karlsruhe, Germany

[3] Resource Use Inst, Pitlochry PH16 5DS, Perthshire, Scotland

[4] Rudjer Boskovic Inst, HR-10002 Zagreb, Croatia

[5] Fac Nat Sci Math & Educ, HR-21000 Split, Croatia

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2003年 / 5卷 / 19期

关键词：

D O I：

10.1039/b303592a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A novel method for generating "in silico" polyhex nanotubes, based on appropriate cutting performed on a square lattice embedded on the cylindrical surface, is added to the well-known graphite zone-folding procedure. The structures obtained are investigated for structural stability by the molecular mechanics MM+ procedure. Spectral data are calculated at the simple pi-Huckel level, and some graph-theoretical features discussed. Their metallic or semiconducting behaviour is given in terms of the parent square lattice. Topological features associated with the twisting are presented.

引用

页码：4210 / 4214

页数：5

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