First-principles study of small palladium clusters on NiAl(110) alloy surface
文献类型：期刊论文
| 作者 | Wu, Ping1,2; Cao, Gengyu1; Tang, Fuling3; Huang, Min1 |
| 刊名 | PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
 |
| 出版日期 | 2013-09-01 |
| 卷号 | 53页码:7-13 |
| 关键词 | Pd cluster NiAl(110) surface First-principles study Density of states (DOS) Magnetism |
| 英文摘要 | Theoretical calculations focused on the geometry, stability, electronic and magnetic properties of small palladium clusters Pd-n (n=1-5) adsorbed on the NiAl(1 1 0) alloy surface were carried out within the framework of density functional theory (DFT). In agreement with the experimental observations, both Ni-bridge and Al-bridge sites are preferential for the adsorption of single palladium atom, with an adsorption energy difference of 0.04 eV. Among the possible structures considered for Pd-n (n=1-5) clusters adsorbed on NiAl(1 1 0) surface, Pd atoms tend to form one-dimensional (ID) chain structure at low coverage (from Pd-1 to Pd-3) and two-dimensional (2D) structures are more stable than three-dimensional (3D) structures for Pd-4 and Pd-5. Furthermore, metal-substrate bonding prevails over metal-metal bonding for Pd cluster adsorbed on NiAl(1 1 0) surface. The density of states for Pd atoms of Pd/NiAl(1 1 0) system are strongly affected by their chemical environment. The magnetic feature emerged upon the adsorption of Pd clusters on NiAl(1 1 0) surface was due to the charge transfer between Pd atoms and the substrate. These findings may shade light on the understanding of the growth of Pd metal clusters on alloy surface and the construction of nanoscale devices. (C) 2013 Elsevier B.V. All rights reserved. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Nanoscience & Nanotechnology ; Physics, Condensed Matter |
| 研究领域[WOS] | Science & Technology - Other Topics ; Physics |
| 关键词[WOS] | AB-INITIO ; MGO(100) SURFACE ; CO ADSORPTION ; DEFECT SITES ; MGO SURFACE ; THIN-FILMS ; PD ATOMS ; CATALYSTS ; NANOCLUSTERS ; ELECTRON |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000322354300002 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/1027]  |
| 专题 | 武汉物理与数学研究所_原子分子光物理研究部 |
| 作者单位 | 1.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Lanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Gansu Adv Nonferrous Met Mat, Lanzhou 730050, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wu, Ping,Cao, Gengyu,Tang, Fuling,et al. First-principles study of small palladium clusters on NiAl(110) alloy surface[J]. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES,2013,53:7-13. |
| APA | Wu, Ping,Cao, Gengyu,Tang, Fuling,&Huang, Min.(2013).First-principles study of small palladium clusters on NiAl(110) alloy surface.PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES,53,7-13. |
| MLA | Wu, Ping,et al."First-principles study of small palladium clusters on NiAl(110) alloy surface".PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 53(2013):7-13. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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。