Density Functional Investigations of Defect-Induced Mid-Gap States in Graphane

被引：42

作者：

Pujari, Bhalchandra S. ^{[1
]}

Kanhere, D. G. ^{[1
,2
]}

机构：

[1] Univ Poona, Dept Phys, Pune 411007, Maharashtra, India

[2] Univ Poona, Ctr Modelling & Simulat, Pune 411007, Maharashtra, India

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2009年 / 113卷 / 50期

关键词：

D O I：

10.1021/jp907640t

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 carried Out ab initio electronic structure Calculations on graphane (hydrogenated graphene) having single and double vacancy defects. Our analysis of the density of states reveals that Such vacancies induce the mid-gap states and modify the band gal). The induced states are due to the Unpaired electrons oil carbon atoms surrounding the vacancy Interestingly, the placement and the number of such states is found to be sensitive to the distance between the vacancies It turns out that Such vacancies also induce a local magnetic moment.

引用

页码：21063 / 21067

页数：5

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