Magnetism and structure at vacant lattice sites in graphene

被引：32

作者：

Dharma-Wardana, M. W. C. ^{[1
]}

Zgierski, Marek Z. ^{[2
]}

机构：

[1] Natl Res Council Canada, Inst Microstruct Sci, Ottawa, ON K1K 3G5, Canada

[2] Natl Res Council Canada, Steacie Inst Mol Sci, Ottawa, ON K1A 0R6, Canada

来源：

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2008年 / 41卷 / 01期

关键词：

Graphene; Vacancies; Magnetism; Nanostructures; Defects; Metal-insulator; Phase transitions; Density-functional theory; Spin-polarized ground states;

D O I：

10.1016/j.physe.2008.06.007

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The electronic structure, bonding and magnetism in graphene containing vacancies are studied using density-functional methods applied to finite- as well as periodic simulation cells. The single-vacancy graphene ground state is spin polarized and structurally flat. The unpolarized state is non-planar only for finite segments. Systems containing periodic arrays of vacancies display magnetic transitions and metal-insulator transitions. Crown Copyright (C) 2008 Published by Elsevier B.V. All rights reserved.

引用

页码：80 / 83

页数：4

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