Electronic structures and vibrational properties of coronene on Ru(0001): first-principles study | |
Zhang, YY ; Du, SX ; Gao, HJ | |
刊名 | CHINESE PHYSICS B |
2012 | |
卷号 | 21期号:3 |
关键词 | AUGMENTED-WAVE METHOD EPITAXIAL GRAPHENE ROOM-TEMPERATURE SURFACE FILMS |
ISSN号 | 1674-1056 |
通讯作者 | Du, SX: Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China. |
中文摘要 | We calculate the configurations, electronic structures, vibrational properties at the coronene/Ru(0001) interface, and adsorption of a single Pt atom on coronene/Ru(0001) based on density functional theory calculations. The geometric structures and electronic structures of the coronene on Ru(0001) are compared with those of the graphene/Ru(0001). The results show that the coronene/Ru(0001) can be a simplified model system used to describe the interaction between graphene and ruthenium. Further calculations of the vibrational properties of coronene molecule adsorbed on Ru(0001) suggest that the phonon properties of differently corrugated regions of graphene on Ru(0001) are different. This model system is also used to investigate the selective adsorption of Pt atoms on graphene/Ru(0001). The configurations of Pt on coronene/Ru(0001) with the lowest binding energy give clues to explain the experimental observation that a Pt cluster selectively adsorbs on the second highest regions of graphene/Ru(0001). This work provides a simple model for understanding the adsorption properties and vibrational properties of graphene on Ru(0001) substrate. |
收录类别 | SCI |
资助信息 | National Natural Science Foundation of China [10874219]; National Basic Research Program of China [2011CB921702, 2011CB808401]; Shanghai Supercomputing Center, China |
语种 | 英语 |
公开日期 | 2013-09-17 |
内容类型 | 期刊论文 |
源URL | [http://ir.iphy.ac.cn/handle/311004/37206] |
专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
推荐引用方式 GB/T 7714 | Zhang, YY,Du, SX,Gao, HJ. Electronic structures and vibrational properties of coronene on Ru(0001): first-principles study[J]. CHINESE PHYSICS B,2012,21(3). |
APA | Zhang, YY,Du, SX,&Gao, HJ.(2012).Electronic structures and vibrational properties of coronene on Ru(0001): first-principles study.CHINESE PHYSICS B,21(3). |
MLA | Zhang, YY,et al."Electronic structures and vibrational properties of coronene on Ru(0001): first-principles study".CHINESE PHYSICS B 21.3(2012). |
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