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题名: Photoelectron Spectroscopy and Density Functional Calculations of VGen- (n=3-12) Clusters
作者: Deng, Xiao-Jiao1;  Kong, Xiang-Yu1;  Xu, Hong-Guang1;  Xu, Xi-Ling1;  Feng, Gang1;  Zheng, Wei-Jun1
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2015-05-21
DOI: 10.1021/jp511694c
卷: 119, 期:20, 页:11048-11055
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: The 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.
关键词[WOS]: DOPED GERMANIUM CLUSTERS ;  GENERALIZED GRADIENT APPROXIMATION ;  MAGNETIC-PROPERTIES ;  ELECTRONIC-PROPERTIES ;  METAL ATOM ;  GE-N ;  GROWTH-PATTERNS ;  GEOMETRIES ;  STABILITIES ;  EXCHANGE
语种: 英语
WOS记录号: WOS:000355158400033
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146276
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China

Recommended Citation:
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.
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