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题名: Transition from exohedral to endohedral structures of AuGen- (n=2-12) clusters: photoelectron spectroscopy and ab initio calculations
作者: Lu, Sheng-Jie1; Hu, Lian-Rui2; Xu, Xi-Ling1; Xu, Hong-Guang1; Chen, Hui2; Zheng, Wei-Jun1
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2016-08-14
卷: 18, 期:30, 页:20321-20329
收录类别: SCI
英文摘要: Gold-doped germanium clusters, AuGen- (n = 2-12), were investigated by using anion photoelectron spectroscopy in combination with ab initio calculations. Their geometric structures were determined by comparison of the theoretical calculations with the experimental results. The results show that the most stable isomers of AuGen- with n = 2-10 are all exohedral structures with the Au atom capping the vertex, edge or face of Gen clusters, while AuGe11- is found to be the critical size of the endohedral structure. Interestingly, AuGe12- has an I-h symmetric icosahedral structure with the Au atom located at the center. The molecular orbital analysis of the AuGe12- cluster suggests that the interactions between the 5d orbitals of the Au atom and the 4s4p hybridized orbitals of the Ge atoms may stabilize the Ih symmetric icosahedral cage and promote the Au atom to be encapsulated in the cage of Ge-12. The NICS(0) and NICS(1) values are calculated to be -143.7 ppm and -36.3 ppm, respectively, indicating that the icosahedral AuGe12- cluster is significantly aromatic.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35376
Appears in Collections:分子反应动力学实验室_期刊论文

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