Structural stability and electronic, magnetic properties of Ge adsorption on defected graphene: a first-principles study

被引：17

作者：

Dai, Xianqi ^{[1
,2
]}

Li, Yanhui ^{[1
]}

Xie, Maohai ^{[3
]}

Hu, Gongchen ^{[4
]}

Zhao, Jianhua ^{[1
]}

Zhao, Bao ^{[1
]}

机构：

[1] Henan Normal Univ, Coll Phys & Informat Engn, Xinxiang 453007, Henan, Peoples R China

[2] Zhengzhou Teachers Coll, Dept Phys, Zhengzhou 450044, Henan, Peoples R China

[3] Univ Hong Kong, Dept Phys, Hong Kong, Hong Kong, Peoples R China

[4] Xu Zhou Normal Univ, Dept Phys, Xuzhou, Jiangsu, Peoples R China

来源：

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2011年 / 43卷 / 08期

基金：

中国国家自然科学基金;

关键词：

WALLED CARBON NANOTUBES; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; AB-INITIO; FILMS;

D O I：

10.1016/j.physe.2011.04.006

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

In this paper, the stable configuration and the electronic and magnetic properties of Ge adsorption on defected graphene are studied by first-principles calculations. The vacancy defect induced magnetism in graphene depends upon the characteristics of covalent bonding between C atoms near the vacancy site. Substitutional boron can hole-dope graphene while nitrogen electron-dopes graphene. Therefore, the electronic properties of graphene are changed by B or N doping, turning graphene into a metal. However, substitutional B and N do not induce magnetism in graphene. On the other hand, vacancy and substitutional B defects enhance Ge adsorption on graphene, though N doping seems to have little effect on Ge adsorption. Net magnetic moments are induced in Ge-adsorbed graphene (Ge-B-doped and Ge-N-doped graphene), which is caused mainly by the p orbital electrons of Ge atom. No magnetic moment is found when Ge is adsorbed on vacancy-containing graphene. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：1461 / 1464

页数：4

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