| 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.
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| Source Publication | COMPUTATIONAL MATERIALS SCIENCE
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| 2012-04-01 | |
| Volume | 56Pages:79-84 |
| ISSN | 0927-0256 |
| Abstract | To 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. |
| Keyword | First Principle Study Graphene Organic Molecules Adsorption Epitaxial Graphene Suspended Graphene Gas |
| Subject Area | 新型材料的力学问题 |
| URL | 查看原文 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:000300729400012 |
| Funding Organization | This 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). |
| Department | LNM纳/微系统力学与物理力学 |
| Classification | 二类/Q2 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/46681 |
| Collection | 非线性力学国家重点实验室 |
| Corresponding Author | Zhao, 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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