Photoelectron Spectroscopy and Density Functional Calculations of VGen- (n=3-12) Clusters

被引：67

作者：

Deng, Xiao-Jiao ^{[1
]}

Kong, Xiang-Yu ^{[1
]}

Xu, Hong-Guang ^{[1
]}

Xu, Xi-Ling ^{[1
]}

Feng, Gang ^{[1
]}

Zheng, Wei-Jun ^{[1
]}

机构：

[1] Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2015年 / 119卷 / 20期

关键词：

DOPED GERMANIUM CLUSTERS; GENERALIZED GRADIENT APPROXIMATION; MAGNETIC-PROPERTIES; GE-N; ELECTRONIC-PROPERTIES; GROWTH-PATTERNS; GEOMETRIES; STABILITIES; PB; SN;

D O I：

10.1021/jp511694c

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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.

引用

页码：11048 / 11055

页数：8

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