Boron Sheet Adsorbed on Metal Surfaces: Structures and Electronic Properties
文献类型：期刊论文
| 作者 | Zhang, LZ ; Yan, QB ; Du, SX ; Su, G ; Gao, HJ |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2012 |
| 卷号 | 116期号:34页码:18202 |
| 关键词 | GRAPHENE FILMS SUPERCONDUCTIVITY CARBON |
| ISSN号 | 1932-7447 |
| 通讯作者 | Du, SX: Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China. |
| 中文摘要 | Using first-principles calculations based on density functional theory, we studied the possible geometric configurations a id electronic structures of three types of monolayer boron sheets ( BSs) on different metal (Mg, Al, Ti, Au, and Ag) surfaces. We find that, when adsorbed on metal surfaces, hexagonal BS (h-BS) is more energy-favorable than triangular BS or mixed hexagonal-triangular BS, and the atop-site adsorption configuration is the most favored. For all h.BS/metal configurations, electrons are observed to transfer from metal to BS, due to the intrinsic electron deficiency of h-BS. Electronic structure analyses show that the substrates could be classified into two types according to the interactions between boron and metal; (1) h-BS on Mg(0001), Al(111), or Ti(0001) tows a relatively larger charge transfer and stronger BS-metal interactions, and the c (in-plane) bands have the same profile as freestanding h-BS, except for a Fermi level shift caused by the charge transfer. (2) h-BS on Au(111) or Ag(111) surfaces has in Plane bands split into several subbands. A model of coronene on h-BS/Mg(0001) is also investigated, which shows that it is Possible to decouple the molecular electronic structure from the metal surface by a buffer of a single sheet of boron. |
| 收录类别 | SCI |
| 资助信息 | National Science Foundation of China [10974253]; National "973" project of China [2011CB921702, 2011CB808401]; Chinese Academy of Sciences; Shanghai Supercomputing Center, China |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/34303]  |
| 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, LZ,Yan, QB,Du, SX,et al. Boron Sheet Adsorbed on Metal Surfaces: Structures and Electronic Properties[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2012,116(34):18202. |
| APA | Zhang, LZ,Yan, QB,Du, SX,Su, G,&Gao, HJ.(2012).Boron Sheet Adsorbed on Metal Surfaces: Structures and Electronic Properties.JOURNAL OF PHYSICAL CHEMISTRY C,116(34),18202. |
| MLA | Zhang, LZ,et al."Boron Sheet Adsorbed on Metal Surfaces: Structures and Electronic Properties".JOURNAL OF PHYSICAL CHEMISTRY C 116.34(2012):18202. |
入库方式： OAI收割
来源：物理研究所
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