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First principle study of the interaction and charge transfer between graphene and organic molecules
Chi M(迟美); Zhao YP(赵亚溥); Zhao, YP; Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China.
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
2012-04-01
Volume56Pages:79-84
ISSN0927-0256
AbstractTo search for an effective way to control the carrier type and concentration of graphene, the adsorptions of the electrophilic molecules (TCNE, TCNQ and F4-TCNQ) and the nucleophilic molecules (TDAE and ANTR) on the graphene sheet were investigated using first principle theory calculations. Mulliken population analysis results showed that electrons transferred from the graphene to TCNE, TCNQ and F4-TCNQ, while from TDAE to the graphene sheet. Furthermore, the density of states (DOS) result also was consistent with this. We hope our calculations will be useful for the application of graphene in nanoelectronic devices.
KeywordFirst Principle Study Graphene Organic Molecules Adsorption Epitaxial Graphene Suspended Graphene Gas
Subject Area新型材料的力学问题
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Indexed BySCI ; EI
Language英语
WOS IDWOS:000300729400012
Funding OrganizationThis work was jointly supported by National Natural Science Foundation of China (NSFC, Grant No. 60936001, 11072244, 11011120245 and 11021262) and the Instrument Developing Project of the Chinese Academy of Sciences (Grant No. Y2010031).
DepartmentLNM纳/微系统力学与物理力学
Classification二类/Q2
Citation statistics
Cited Times:61[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/46681
Collection非线性力学国家重点实验室
Corresponding AuthorZhao, YP; Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China.
Recommended Citation
GB/T 7714
Chi M,Zhao YP,Zhao, YP,et al. First principle study of the interaction and charge transfer between graphene and organic molecules[J]. COMPUTATIONAL MATERIALS SCIENCE,2012,56:79-84.
APA 迟美,赵亚溥,Zhao, YP,&Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China..(2012).First principle study of the interaction and charge transfer between graphene and organic molecules.COMPUTATIONAL MATERIALS SCIENCE,56,79-84.
MLA 迟美,et al."First principle study of the interaction and charge transfer between graphene and organic molecules".COMPUTATIONAL MATERIALS SCIENCE 56(2012):79-84.
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