Structural evolution and magnetic properties of anionic clusters Cr2Gen(n=3-14): photoelectron spectroscopy and density functional theory computation
文献类型：期刊论文
| 作者 | Liang, Xiaoqing1,3; Kong, Xiangyu2; Lu, Sheng-Jie2; Huang, Yingying1; Zhao, Jijun1; Xu, Hong-Guang2; Zheng, Weijun2; Zeng, Xiao Cheng3,4,5 |
| 刊名 | JOURNAL OF PHYSICS-CONDENSED MATTER
 |
| 出版日期 | 2018-08-22 |
| 卷号 | 30期号:33 |
| 关键词 | Germanium Cluster Chromium Doping Photoelectron Spectrum Antiferromagnetic Ferromagnetic |
| ISSN号 | 0953-8984 |
| DOI | 10.1088/1361-648X/aad2bf |
| 英文摘要 | The structural, electronic and magnetic properties of dual Cr atoms doped germanium anionic clusters, Cr2Gen- (n = 3-14), have been investigated by using photoelectron spectroscopy in combination with density-functional theory calculations. The low-lying structures of Cr2Gen- are determined by DFT based genetic algorithm optimization. For Cr2Gen- with n <= 8, the structures are bipyramid-based geometries, while Cr2Ge9- cluster has an opening cage-like structure, and the half-encapsulated structure is gradually covered by the additional Ge atoms to form closed-cage configuration with one Cr atom interior for n = 10 to 14. Meanwhile, the two Cr atoms in Cr2Gen- clusters tend to form a Cr-Cr bond rather than be separated. Interestingly, the magnetic moment of all the anionic clusters considered is 1 mu B. Almost all clusters exhibit antiferromagnetic Cr-Cr coupling, except for two clusters, Cr2Ge5- and Cr2Ge6-. To our knowledge, the Cr2Gen- cluster is the first kind of transition-metal doped semiconductor clusters that exhibit relatively stable antiferromagnetism within a wide size range. The experimental/theoretical results suggest high potential to modify the magnetic behavior of semiconductor clusters through introducing different transition-metal dopant atoms. |
| 语种 | 英语 |
| WOS记录号 | WOS:000440051300001 |
| 出版者 | IOP PUBLISHING LTD |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/41928]  |
| 专题 | 化学研究所_分子反应动力学实验室 |
| 通讯作者 | Zhao, Jijun |
| 作者单位 | 1.Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China 2.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China 3.Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA 4.Univ Nebraska, Dept Phys, Lincoln, NE 68588 USA 5.Univ Nebraska, Dept Mech & Mat Engn, Lincoln, NE 68588 USA |
| 推荐引用方式 GB/T 7714 | Liang, Xiaoqing,Kong, Xiangyu,Lu, Sheng-Jie,et al. Structural evolution and magnetic properties of anionic clusters Cr2Gen(n=3-14): photoelectron spectroscopy and density functional theory computation[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2018,30(33). |
| APA | Liang, Xiaoqing.,Kong, Xiangyu.,Lu, Sheng-Jie.,Huang, Yingying.,Zhao, Jijun.,...&Zeng, Xiao Cheng.(2018).Structural evolution and magnetic properties of anionic clusters Cr2Gen(n=3-14): photoelectron spectroscopy and density functional theory computation.JOURNAL OF PHYSICS-CONDENSED MATTER,30(33). |
| MLA | Liang, Xiaoqing,et al."Structural evolution and magnetic properties of anionic clusters Cr2Gen(n=3-14): photoelectron spectroscopy and density functional theory computation".JOURNAL OF PHYSICS-CONDENSED MATTER 30.33(2018). |
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来源：化学研究所
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