Electronic properties of dehydrogenated nanodiamonds: A first-principles study

被引：9

作者：

Wang, C.

Zheng, B.

Zheng, W. T. ^{[1
]}

Jiang, Q.

机构：

[1] Jilin Univ, MOE, Dept Mat Sci, Changchun 130012, Peoples R China

来源：

基金：

中国国家自然科学基金;

关键词：

nanodiamond; DFT; electronic property;

D O I：

10.1016/j.diamond.2007.12.024

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles calculations using quantum-mechanical density functional theory (DFT) are carried out to study the geometric structure and electronic properties of dehydrogenated nanodiamonds; with diameters varying from 0.8 nm to 1.6 nm. The results show that the electronic properties of dehydrogenated nanodiamond are quite different from those of bulk diamond or hydrogenated nanodiamond. Surface atoms play an important role in the electronic structure, especially the states near the Fermi level, for dehydrogenated nanodiamond. In addition, it has been revealed that the size-dependent feature in the electronic properties for dehydrogenated diamonds is also contributed by the surface effect, in addition to the quantum confinement effect. (C) 2007 Elsevier B.V. All rights reserved.

引用

页码：204 / 208

页数：5

共 25 条

[11] Heat-induced transformation of nanodiamond into a tube-shaped fullerene: A molecular dynamics simulation [J].