Theoretical study on the interaction between graphene divacancies and C2H2

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	Theoretical study on the interaction between graphene divacancies and C2H2
	Wang, Song ; Zhang, Wei ; Huai, Ping ; Gong, Wenbin ; Zhu, Zhiyuan
刊名	CHEMICAL PHYSICS LETTERS
	2013
卷号	567 页码:CONCATENATE(Sheet1!I371,-Sheet1!J371)
ISSN号	0009-2614
英文摘要	Interaction between graphene divacancies and C2H2, which commonly is used to recover the vacancies, was investigated by density functional theory simulations. Physisorption with no charge transfer between C2H2 and graphene surface was found. Molecular dynamics simulations show that the potential energy of the system decreases when C2H2 moves from the edge to the center of divacancy, and C2H2 ultimately fills the divacancy with no energy barrier. The torque acting on C2H2 rotates it to fit the orientation of the divacancy. This result offers an explanation for experimental results showing the ability of C2H2 to repair defects in graphene. (C) 2013 Elsevier B. V. All rights reserved.
收录类别	SCI
语种	英语
WOS记录号	WOS:000317349600009
公开日期	2014-06-13
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/13965]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
推荐引用方式 GB/T 7714	Wang, Song,Zhang, Wei,Huai, Ping,et al. Theoretical study on the interaction between graphene divacancies and C2H2[J]. CHEMICAL PHYSICS LETTERS,2013,567:CONCATENATE(Sheet1!I371,-Sheet1!J371).
APA	Wang, Song,Zhang, Wei,Huai, Ping,Gong, Wenbin,&Zhu, Zhiyuan.(2013).Theoretical study on the interaction between graphene divacancies and C2H2.CHEMICAL PHYSICS LETTERS,567,CONCATENATE(Sheet1!I371,-Sheet1!J371).
MLA	Wang, Song,et al."Theoretical study on the interaction between graphene divacancies and C2H2".CHEMICAL PHYSICS LETTERS 567(2013):CONCATENATE(Sheet1!I371,-Sheet1!J371).