Molecular dynamics simulations of defect formation in thin graphite films using the density functional tight-binding method

被引：0

作者：

I. R. Shein

M. V. Kuznetsov

A. N. Enyashin

机构：

[1] Russian Academy of Sciences,Institute of Solid State Chemistry, Ural Branch

来源：

Journal of Structural Chemistry | 2016年 / 57卷

关键词：

graphene; graphite; point defects; density functional theory method; molecular dynamics;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Point defect formation within graphene and ultra-thin graphite films is considered by means of molecular dynamics simulations in the framework of the density functional tight-binding approach. The barrier energy for vacancy formation is estimated and two types of defect formation are revealed.

引用

页码：808 / 811

页数：3

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