Transition from exohedral to endohedral structures of AuGen- (n=2-12) clusters: photoelectron spectroscopy and ab initio calculations

doi:10.1039/c6cp00373g

	Transition from exohedral to endohedral structures of AuGen- (n=2-12) clusters: photoelectron spectroscopy and ab initio calculations
	Lu, Sheng-Jie 1; Hu, Lian-Rui 2; Xu, Xi-Ling 1; Xu, Hong-Guang 1; Chen, Hui 2; Zheng, Wei-Jun 1
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2016-08-14
卷号	18 期号:30 页码:20321-20329
ISSN号	1463-9076
DOI	10.1039/c6cp00373g
文献子类	Article
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.
WOS关键词	DOPED GERMANIUM CLUSTERS ; FUNCTIONAL THEORY INVESTIGATIONS ; INDEPENDENT CHEMICAL-SHIFTS ; GE-N CLUSTERS ; MAGNETIC-PROPERTIES ; ALUMINUM CLUSTERS ; ELECTRONIC-PROPERTIES ; GROWTH-PATTERNS ; METAL ATOM ; DENSITY
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000381428600035
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/170078]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Xu, Xi-Ling; Zheng, Wei-Jun
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
推荐引用方式 GB/T 7714	Lu, Sheng-Jie,Hu, Lian-Rui,Xu, Xi-Ling,et al. Transition from exohedral to endohedral structures of AuGen- (n=2-12) clusters: photoelectron spectroscopy and ab initio calculations[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016,18(30):20321-20329.
APA	Lu, Sheng-Jie,Hu, Lian-Rui,Xu, Xi-Ling,Xu, Hong-Guang,Chen, Hui,&Zheng, Wei-Jun.(2016).Transition from exohedral to endohedral structures of AuGen- (n=2-12) clusters: photoelectron spectroscopy and ab initio calculations.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,18(30),20321-20329.
MLA	Lu, Sheng-Jie,et al."Transition from exohedral to endohedral structures of AuGen- (n=2-12) clusters: photoelectron spectroscopy and ab initio calculations".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.30(2016):20321-20329.