Structure and electronic properties of palladium chains supported by NiAl(110): A first-principles study
文献类型：期刊论文
| 作者 | Wu, Ping1,2; Yin, Naiqiang1; Cheng, Wenjing1; Li, Peng1; Huang, Min2 |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2016-11-01 |
| 卷号 | 124页码:398-402 |
| 关键词 | Pd chains First-principles study Band of resonance states Density of states (DOS) |
| 英文摘要 | In this work, the geometry, stability and electronic structures of atomic palladium chains supported on the NiA1(1 1 0) surface have been investigated by using the first-principles calculations. Palladium monomer strongly adsorbed at Ni-Ni and Al-Al bridge sites bonding with the two most neighboring Ni atoms. There is competitive mechanism between interactions of Pd Pd and interactions between Pd and NiAl substrate for Pd ad-chains. We also observe the interactions of resonance states give rises to a band of resonance states, which is mainly related to the overlap of 5sp orbital of adjacent Pd atoms. Finally, we demonstrated that the atomic spacing in Pd ad-chains and adsorption sites had significant influences to the bandwidth of resonance band. These results may have potential applications in the fields of nano electronics and nanoscale catalysts. (C) 2016 Elsevier B.V. All rights reserved. |
| WOS标题词 | Science & Technology ; Technology |
| 类目[WOS] | Materials Science, Multidisciplinary |
| 研究领域[WOS] | Materials Science |
| 关键词[WOS] | PD ; CLUSTERS ; SURFACE ; ADSORPTION ; OXIDATION ; MOBILITY ; DFT ; AU ; AG ; CU |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000383827500047 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/9565]  |
| 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.Shangqiu Normal Univ, Sch Phys & Elect Informat, Shangqiu 476000, Peoples R China 2.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wu, Ping,Yin, Naiqiang,Cheng, Wenjing,et al. Structure and electronic properties of palladium chains supported by NiAl(110): A first-principles study[J]. COMPUTATIONAL MATERIALS SCIENCE,2016,124:398-402. |
| APA | Wu, Ping,Yin, Naiqiang,Cheng, Wenjing,Li, Peng,&Huang, Min.(2016).Structure and electronic properties of palladium chains supported by NiAl(110): A first-principles study.COMPUTATIONAL MATERIALS SCIENCE,124,398-402. |
| MLA | Wu, Ping,et al."Structure and electronic properties of palladium chains supported by NiAl(110): A first-principles study".COMPUTATIONAL MATERIALS SCIENCE 124(2016):398-402. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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