Non-hexagonal-ring defects and structures induced by healing and strain in graphene and functionalized graphene

被引：15

作者：

da Silva-Araujo, Joice ^{[1
]}

Nascimento, A. J. M. ^{[1
]}

Chacham, Helio ^{[1
]}

Nunes, R. W. ^{[1
]}

机构：

[1] Univ Fed Minas Gerais, Dept Fis, BR-30123970 Belo Horizonte, MG, Brazil

来源：

NANOTECHNOLOGY | 2013年 / 24卷 / 03期

关键词：

POROUS GRAPHENE; OXIDE; ROUTE;

D O I：

10.1088/0957-4484/24/3/035708

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

We perform ab initio calculations for the strain-induced formation of non-hexagonal-ring defects in graphene, graphane (hydrogen-functionalized graphene) and graphenol (hydroxyl-functionalized graphene). We find that the simplest of such topological defects, the Stone-Wales defect, acts as a seed for strain-induced dissociation and multiplication of topological defects. Through the application of inhomogeneous deformations to graphene, graphane and graphenol with varying initial concentrations of pentagonal and heptagonal rings and small-sized voids, we obtain several novel stable structures that possess, at the same time, large concentrations of non-hexagonal rings (from fourfold to elevenfold) and small formation energies.

引用

页数：7

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