Geometric Structures and Electronic Properties of AlnV0/- (n=5-14) Clusters: Photoelectron Spectroscopy and Theoretical Calculations

doi:10.1021/acs.jpcc.8b09010

	Geometric Structures and Electronic Properties of AlnV0/- (n=5-14) Clusters: Photoelectron Spectroscopy and Theoretical Calculations
	Kuang, Xiaoyu 1; Xia, Xinxin 1,2; Zheng, Weijun 3,5; Zhang, Zeng-Guang 3; Xu, Hong-Guang 3; Xu, Xiling 3; Lu, Cheng 2,4
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2019-01-24
卷号	123 期号:3 页码:1931-1938
ISSN号	1932-7447
DOI	10.1021/acs.jpcc.8b09010
通讯作者	Kuang, Xiaoyu(scu_kuang@163.com) ; Lu, Cheng(lucheng@calypso.cn) ; Zheng, Weijun(zhengwj@iccas.ac.cn)
英文摘要	Aluminum and aluminum-doped clusters have gained much attention in cluster science due to their potential applications in nanotechnology. Here, we report a combined photoelectron spectroscopy and density functional theory study of V-doped aluminum clusters. The lowest-energy geometric structures of neutral and anionic AlnV0/- (n = 5-14) clusters are identified by comparing the theoretical photoelectron spectra with the experimental results. Our results reveal that ground-state structural evolution of neutral and anionic clusters follows different patterns. The V atom in neutral AlnV- clusters moves from convex capped to surface-substituted, to encapsulated site at n = 12, and then returns to surface-substituted sites again. However, as for the anionic AlnV-, the metal V atom always occupies the convex capped sites with the cluster size increasing to n = 14. The most stable structure of Al14V- cluster possesses a C-3v symmetric cagelike structure with the highest occupied molecular orbital-lowest unoccupied molecular orbital gap of 1.52 eV. Molecular orbital and adaptive natural density partitioning analysis of Al14V- suggests that the peripheral Al-Al interactions and delocalized Al-V interactions play important roles in its structural stability.
资助项目	National Natural Science Foundation of China[11574220] ; National Natural Science Foundation of China[11874043] ; National Natural Science Foundation of China[21671114] ; National Natural Science Foundation of China[U1804121]
WOS关键词	ALUMINUM CLUSTERS ; MAGIC CLUSTERS ; CHEMISORPTION ; EVOLUTION ; ANIONS ; AL
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000457067500045
资助机构	National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/166118]
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	Kuang, Xiaoyu; Zheng, Weijun; Lu, Cheng
作者单位	1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Sichuan, Peoples R China 2.Nanyang Normal Univ, Dept Phys, Nanyang 473061, Peoples R China 3.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China 4.Northwestern Polytech Univ, Sch Sci, Xian 710072, Shaanxi, Peoples R China 5.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Kuang, Xiaoyu,Xia, Xinxin,Zheng, Weijun,et al. Geometric Structures and Electronic Properties of AlnV0/- (n=5-14) Clusters: Photoelectron Spectroscopy and Theoretical Calculations[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2019,123(3):1931-1938.
APA	Kuang, Xiaoyu.,Xia, Xinxin.,Zheng, Weijun.,Zhang, Zeng-Guang.,Xu, Hong-Guang.,...&Lu, Cheng.(2019).Geometric Structures and Electronic Properties of AlnV0/- (n=5-14) Clusters: Photoelectron Spectroscopy and Theoretical Calculations.JOURNAL OF PHYSICAL CHEMISTRY C,123(3),1931-1938.
MLA	Kuang, Xiaoyu,et al."Geometric Structures and Electronic Properties of AlnV0/- (n=5-14) Clusters: Photoelectron Spectroscopy and Theoretical Calculations".JOURNAL OF PHYSICAL CHEMISTRY C 123.3(2019):1931-1938.