单壁碳纳米管上原子氢的吸附

Adsorption of atomic hydrogen on single-walled carbon nanotubes.

作者信息

Park Kyung Ah, Seo Kwanyong, Lee Young Hee

机构信息

Department of Physics, Center for Nanotubes and Nanostructured Composites, Sungkyunkwan Advanced Institute of Nanotechnology, Sungkyunkwan University, Suwon 440-746, Korea.

出版信息

J Phys Chem B. 2005 May 12;109(18):8967-72. doi: 10.1021/jp0500743.

DOI:10.1021/jp0500743

PMID:16852067

Abstract

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, theta >/= 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 sp(3) hybridization.

摘要

我们通过密度泛函计算研究了氢化学吸附的单壁碳纳米管（SWCNT）的原子和电子结构。我们搜索了不同覆盖度下各种氢吸附几何结构的相对稳定性。氢化的单壁碳纳米管在H/C覆盖度θ≥0.3时是稳定的。氢吸附后，纳米管的圆形横截面会转变为具有不同对称性的多边形形状。我们发现，通过改变氢覆盖度可以调控碳纳米管的带隙，且与碳纳米管的金属性无关。这可以用sp(3)杂化程度来解释。