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Photoelectron Spectroscopy and Density Functional Calculations of VGen- (n=3-12) Clusters
Deng, Xiao-Jiao; Kong, Xiang-Yu; Xu, Hong-Guang; Xu, Xi-Ling; Feng, Gang; Zheng, Wei-Jun
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
2015-05-21
DOI10.1021/jp511694c
Volume119Issue:20Pages:11048-11055
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS KeywordDOPED GERMANIUM CLUSTERS ; GENERALIZED GRADIENT APPROXIMATION ; MAGNETIC-PROPERTIES ; ELECTRONIC-PROPERTIES ; METAL ATOM ; GE-N ; GROWTH-PATTERNS ; GEOMETRIES ; STABILITIES ; EXCHANGE
AbstractThe structural, electronic and magnetic properties of VGen-/0 (n = 3-12) clusters were investigated using anion photoelectron spectroscopy in combination with density functional theory calculations. We found that the dominant geometries are exohedral for the VGen-/0 clusters with n <= 7. The VGe8-/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 Ge-n cage from n = 9-11. At n = 12, a D-3d distorted hexagonal prism cage structure is formed. According to the natural population analysis, for both anionic and neutral VGen clusters of n = 8-12, there is electron transfer from the Ge framework to the V atom and the total magnetic moments decrease to the minima. The electron transfer pattern and the minimization of the magnetic moments for these clusters are related to their structural evolution.
Language英语
WOS IDWOS:000355158400033
Citation statistics
Cited Times:25[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146276
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Deng, Xiao-Jiao,Kong, Xiang-Yu,Xu, Hong-Guang,et al. Photoelectron Spectroscopy and Density Functional Calculations of VGen- (n=3-12) Clusters[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2015,119(20):11048-11055.
APA Deng, Xiao-Jiao,Kong, Xiang-Yu,Xu, Hong-Guang,Xu, Xi-Ling,Feng, Gang,&Zheng, Wei-Jun.(2015).Photoelectron Spectroscopy and Density Functional Calculations of VGen- (n=3-12) Clusters.JOURNAL OF PHYSICAL CHEMISTRY C,119(20),11048-11055.
MLA Deng, Xiao-Jiao,et al."Photoelectron Spectroscopy and Density Functional Calculations of VGen- (n=3-12) Clusters".JOURNAL OF PHYSICAL CHEMISTRY C 119.20(2015):11048-11055.
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