First principle study of the interaction and charge transfer between graphene and organic molecules
文献类型：期刊论文
| 作者 | Chi M(迟美) ; Zhao YP(赵亚溥); Zhao, YP
|
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2012-04-01 |
| 卷号 | 56页码:79-84 |
| 通讯作者邮箱 | yzhao@imech.ac.cn |
| 关键词 | First principle study Graphene Organic molecules Adsorption Epitaxial Graphene Suspended Graphene Gas |
| ISSN号 | 0927-0256 |
| 产权排序 | [Chi, Mei;Zhao, Ya-Pu] Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China |
| 通讯作者 | Zhao, YP ; Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China. |
| 中文摘要 | 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. |
| 学科主题 | 新型材料的力学问题 |
| 分类号 | 二类/Q2 |
| 收录类别 | SCI ; EI |
| 资助信息 | 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). |
| 原文出处 | http://dx.doi.org/10.1016/j.commatsci.2011.12.035 |
| 语种 | 英语 |
| WOS记录号 | WOS:000300729400012 |
| 公开日期 | 2013-01-18 |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/46681]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 通讯作者 | Zhao, YP |
| 推荐引用方式 GB/T 7714 | Chi M,Zhao YP,Zhao, YP. 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.(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. |
入库方式： OAI收割
来源：力学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。