Stone-Wales defects in graphene and other planar sp2-bonded materials

被引：472

作者：

Ma, Jie ^{[1
,2
,3
]}

Alfe, Dario ^{[2
,4
,5
]}

Michaelides, Angelos ^{[2
,3
]}

Wang, Enge ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China

[2] UCL, London Ctr Nanotechnol, London WC1E 6BT, England

[3] UCL, Dept Chem, London WC1E 6BT, England

[4] UCL, Dept Phys & Astron, London WC1E 6BT, England

[5] UCL, Dept Earth Sci, London WC1E 6BT, England

来源：

PHYSICAL REVIEW B | 2009年 / 80卷 / 03期

基金：

英国工程与自然科学研究理事会;

关键词：

SI(001) SURFACE; CHEMICAL FUNCTIONALIZATION; CARBON NANOTUBES; GRAPHITE;

D O I：

10.1103/PhysRevB.80.033407

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Density functional theory and quantum Monte Carlo simulations reveal that the structure of the Stone-Wales (SW) defect in graphene is more complex than hitherto appreciated. Rather than being a simple in-plane transformation of two carbon atoms, out-of-plane wavelike defect structures that extend over several nanometers are predicted. Equivalent wavelike SW reconstructions are predicted for hexagonal boron-nitride and polycyclic aromatic hydrocarbons above a critical size, demonstrating the relevance of these predictions to sp(2)-bonded materials in general.

引用

页数：4

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