A tight-binding model for calculations of structures and properties of graphitic nanotubes

被引：64

作者：

Molina, JM ^{[1
]}

Savinsky, SS ^{[1
]}

Khokhriakov, NV ^{[1
]}

机构：

[1] UDMURT STATE UNIV,INST MATH SIMULAT,IZHEVSK 426033,RUSSIA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1996年 / 104卷 / 12期

关键词：

D O I：

10.1063/1.471211

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 parameterized tight-binding model is applied to calculate the equilibrium structures, energies, band gaps and elastic properties of graphitic nanotubes with various helicities and radii. The structures, energies and band gaps for the tubes of large radii are in agreement with more accurate calculations. The elastic moduli depend only on the tube radius and follow the continuum model predictions. (C) 1996 American Institute of Physics.

引用

页码：4652 / 4656

页数：5

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