The adsorption and diffusion behavior of noble metal adatoms (Pd, Pt, Cu, Ag and Au) on a MoS2 monolayer: a first-principles study
文献类型：期刊论文
| 作者 | Huang, Min1; Li, Peng2; Yin, Naiqiang2; Wu, Ping2; Cheng, Wenjing2 |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2017-08-21 |
| 卷号 | 19期号:31页码:20713-20722 |
| DOI | 10.1039/c7cp04021k |
| 文献子类 | Article |
| 英文摘要 | First-principles calculations based on periodic density functional theory (DFT) have been used to investigate the geometries, electronic structures, magnetic properties and diffusion behaviors of different noble metal adatoms (Pd, Pt, Cu, Ag and Au) on MoS2 monolayers. The results demonstrate that these adatoms can chemically adsorb on MoS2 monolayers. The band gaps of MoS2 monolayers with a Pd or Pt atom adsorbed are reduced owing to impurity states that emerge simultaneously within the gap region of the pristine MoS2 monolayer. The unpaired electrons in MoS2 monolayers with a Cu, Ag or Au atom adsorbed are spin polarized, resulting in total magnetic moments of 1.0 mB per supercell, which is caused by the strong hybridization between the metal adatoms and surrounding Mo or S atoms. Long-range antiferromagnetic (AFM) coupling has been observed between group IB metal adatoms. Due to charge transfer between adatoms and the MoS2 host, the work functions were modulated upon adsorption of noble metals. In addition, the diffusion behaviors of noble metal adatoms on the MoS2 monolayer suggest that Cu, Pd and Pt atoms favor the formation of a metal nanotemplate on the MoS2 monolayer, and Ag and Au are likely to form isolated particles in the initial growth stage. These findings may provide useful guidance to extend the potential applications of MoS2 in lowdimensional nanoelectronic and spintronic devices. |
| WOS关键词 | SINGLE-LAYER MOS2 ; MINIMUM ENERGY PATHS ; ELASTIC BAND METHOD ; MAGNETIC-PROPERTIES ; SADDLE-POINTS ; TRANSITION ; SURFACE ; GROWTH ; ATOMS |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000407763700042 |
| 资助机构 | National Natural Science Foundation of China(11547220 ; National Natural Science Foundation of China(11547220 ; 11404374 ; 11404374 ; U1404115 ; U1404115 ; 11647019) ; 11647019) ; National Natural Science Foundation of China(11547220 ; National Natural Science Foundation of China(11547220 ; 11404374 ; 11404374 ; U1404115 ; U1404115 ; 11647019) ; 11647019) |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/11323]  |
| 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, Hubei, Peoples R China 2.Shangqiu Normal Univ, Sch Elect & Elect Informat, Shangqiu 476000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Huang, Min,Li, Peng,Yin, Naiqiang,et al. The adsorption and diffusion behavior of noble metal adatoms (Pd, Pt, Cu, Ag and Au) on a MoS2 monolayer: a first-principles study[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2017,19(31):20713-20722. |
| APA | Huang, Min,Li, Peng,Yin, Naiqiang,Wu, Ping,&Cheng, Wenjing.(2017).The adsorption and diffusion behavior of noble metal adatoms (Pd, Pt, Cu, Ag and Au) on a MoS2 monolayer: a first-principles study.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,19(31),20713-20722. |
| MLA | Huang, Min,et al."The adsorption and diffusion behavior of noble metal adatoms (Pd, Pt, Cu, Ag and Au) on a MoS2 monolayer: a first-principles study".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19.31(2017):20713-20722. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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