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Structural and magnetic properties of FeGen-/0 (n=3-12) clusters: Mass-selected anion photoelectron spectroscopy and density functional theory calculations
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
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2017-12-21
ISSN0021-9606
DOI10.1063/1.5000886
Volume147Issue:23
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordDOPED GERMANIUM CLUSTERS ; GENERALIZED GRADIENT APPROXIMATION ; ELECTRONIC-PROPERTIES ; PHASE-DIAGRAM ; GE-N ; STABILITY ; MN ; TRANSITION ; EXCHANGE ; ORBITALS
AbstractThe 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.
Language英语
WOS IDWOS:000418648200024
PublisherAMER INST PHYSICS
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/168367
Collection中国科学院大连化学物理研究所
Corresponding AuthorXu, Hong-Guang; Xu, Xi-Ling; Zheng, Wei-Jun
Affiliation1.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
Recommended Citation
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).
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