Properties of 4 Å carbon nanotubes from first-principles calculations -: art. no. 115416

被引：202

作者：

Liu, HJ ^{[1
]}

Chan, CT

机构：

[1] Hong Kong Univ Sci & Technol, Dept Phys, Clear Water Bay, Hong Kong, Peoples R China

[2] Hong Kong Univ Sci & Technol, Inst Nanosci & Technol, Clear Water Bay, Hong Kong, Peoples R China

来源：

PHYSICAL REVIEW B | 2002年 / 66卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.66.115416

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Local-density-functional method is used to study the electronic properties of single-wall carbon nanotubes with very small diameters of about 4 Angstrom, which have recently been synthesized inside zeolite channels. Our calculated results indicate that both the (5,0) and (3,3) tubes are metallic, while the (4,2) tube is semiconducting with a small indirect band gap. The metallicity of (5,0) is due to strong sigma(*) and pi(*) mixing induced by the large curvature of the tube. The calculated dielectric functions and breathing mode frequencies agree with experimentally measured absorption spectrum and Raman spectrum, respectively, giving strong support that these small radius tubes are indeed present inside the zeolite crystals.

引用

页码：1 / 5

页数：5

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