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Theoretical study on the interaction between graphene divacancies and C2H2
Wang, Song; Zhang, Wei; Huai, Ping; Gong, Wenbin; Zhu, Zhiyuan
2013
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume567Pages:CONCATENATE(Sheet1!I371,-Sheet1!J371)
AbstractInteraction 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.
Indexed BySCI
Language英语
Funding Project应物所项目组
WOS IDWOS:000317349600009
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/13965
Collection中科院上海应用物理研究所2011-2019年
Recommended Citation
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).
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