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5. μm scale investigation of mechanical properties of graphene with a PBE force field model

μm scale investigation of mechanical properties of graphene with a PBE force field model

来源 :The 7th Sino-US Conference of Chemical Engineering(第7届中美化学工程 | 被引量 : 0次 | 上传用户：yangtianmei02

【摘 要】

：

A simple molecular mechanics force field for graphene(PPBE-G)was created by force matching the density functional theory Perdew-Burke-Ernzerhof(PBE)functional using the adaptive force matching method

【作 者】

：

Feng Wang Dongshan Wei 

【机 构】

：

Department of Chemistry and Biochemistry,University of Arkansas,Fayetteville,AR 72701,USA

【出 处】

：

The 7th Sino-US Conference of Chemical Engineering(第7届中美化学工程

【发表日期】

：

2013年11期

【关键词】

：

graphene molecular dynamics force field thermal conductivity 

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　　A simple molecular mechanics force field for graphene(PPBE-G)was created by force matching the density functional theory Perdew-Burke-Ernzerhof(PBE)functional using the adaptive force matching method recently developed in our group.

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