Structural and magnetic properties of FeGen-/0 (n=3-12) clusters: Mass-selected anion photoelectron spectroscopy and density functional theory calculations
文献类型：期刊论文
| 作者 | Deng, Xiao-Jiao1,2; Kong, Xiang-Yu1; Liang, Xiaoqing3; Yang, Bin1,4; Xu, Hong-Guang1,4; Xu, Xi-Ling1,4; Feng, Gang1; Zheng, Wei-Jun1,4 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2017-12-21 |
| 卷号 | 147期号:23 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.5000886 |
| 文献子类 | Article |
| 英文摘要 | The structural, electronic, and magnetic properties of FeGen-/0 (n = 3-12) clusters were investigated by using anion photoelectron spectroscopy in combination with density functional theory calculations. For both anionic and neutral FeGen (n = 3-12) clusters with n <= 7, the dominant structures are exohedral. The FeGeg(-/0) clusters have half-encapsulated boat-shaped structures, and the opening of the boat-shaped structure is gradually covered by the additional Ge atoms to form Gen cage from n = 9 to 11. The structures of FeGe10-/0 can be viewed as two Ge atoms symmetrically capping the opening of the boat-shaped structure of FeGe8, and those of FeGe12-/0 are distorted hexagonal prisms with the Fe atom at the center. Natural population analysis shows that there is an electron transfer from the Ge atoms to the Fe atom at n = 8-12. The total magnetic moment of FeGen-/0 and local magnetic moment of the Fe atom have not been quenched. Published by AIP Publishing. |
| WOS关键词 | DOPED GERMANIUM CLUSTERS ; GENERALIZED GRADIENT APPROXIMATION ; ELECTRONIC-PROPERTIES ; PHASE-DIAGRAM ; GE-N ; STABILITY ; MN ; TRANSITION ; EXCHANGE ; ORBITALS |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| 出版者 | AMER INST PHYSICS |
| WOS记录号 | WOS:000418648200024 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/168366]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Xu, Hong-Guang; Xu, Xi-Ling; Zheng, Wei-Jun |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China 2.Tsinghua Univ, Dept Automat, Beijing 100084, Peoples R China 3.Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Electron Beams, Minist Educ, Dalian 116024, Peoples R China 4.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Deng, Xiao-Jiao,Kong, Xiang-Yu,Liang, Xiaoqing,et al. Structural and magnetic properties of FeGen-/0 (n=3-12) clusters: Mass-selected anion photoelectron spectroscopy and density functional theory calculations[J]. JOURNAL OF CHEMICAL PHYSICS,2017,147(23). |
| APA | Deng, Xiao-Jiao.,Kong, Xiang-Yu.,Liang, Xiaoqing.,Yang, Bin.,Xu, Hong-Guang.,...&Zheng, Wei-Jun.(2017).Structural and magnetic properties of FeGen-/0 (n=3-12) clusters: Mass-selected anion photoelectron spectroscopy and density functional theory calculations.JOURNAL OF CHEMICAL PHYSICS,147(23). |
| MLA | Deng, Xiao-Jiao,et al."Structural and magnetic properties of FeGen-/0 (n=3-12) clusters: Mass-selected anion photoelectron spectroscopy and density functional theory calculations".JOURNAL OF CHEMICAL PHYSICS 147.23(2017). |
入库方式： OAI收割
来源：大连化学物理研究所
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