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 |
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. |
语种 | 英语 |
出版者 | AMER INST PHYSICS |
WOS记录号 | WOS:000418648200024 |
源URL | [http://ir.iccas.ac.cn/handle/121111/45165] |
专题 | 中国科学院化学研究所 |
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:化学研究所
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