Adsorption of atomic hydrogen on single-walled carbon nanotubes

被引：66

作者：

Park, KA

Seo, K

Lee, YH ^{[1
]}

机构：

[1] Sungkyunkwan Univ, Dept Phys, Ctr Nanotubes & Nanostruct Composites, Adv Inst Nanotechnol, Suwon 440746, South Korea

[2] Korea Adv Inst Sci & Technol, Dept Chem, Taejon 305701, South Korea

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2005年 / 109卷 / 18期

关键词：

D O I：

10.1021/jp0500743

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：

We have investigated atomic and electronic structures of hydrogen-chemisorbed single-walled carbon nanotubes (SWCNTs) by density functional calculations. We have searched for relative stability of various hydrogen adsorption geometries with coverage. The hydrogenated SWCNTs are stable with coverage of H/C, q 0.3. The circular cross sections of nanotubes are transformed to polygonal shapes with different symmetries upon hydrogen adsorption. We find that the band gap in carbon nanotubes can be engineered by varying hydrogen coverage, independent of the metallicity of carbon nanotubes. This is explained by the degree of sp3 hybridization.

引用

页码：8967 / 8972

页数：6

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