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	Geometric structures and electronic properties of alnv0/- (n=5-14) clusters: photoelectron spectroscopy and theoretical calculations
	Xia, Xinxin1,2; Zhang, Zeng-Guang3; Xu, Hong-Guang3; Xu, Xiling3; Kuang, Xiaoyu1; Lu, Cheng2,4; Zheng, Weijun3,5
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.
WOS关键词	ALUMINUM CLUSTERS ; MAGIC CLUSTERS ; CHEMISORPTION ; EVOLUTION ; ANIONS ; AL
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
WOS类目	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000457067500045
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2372826
专题	大连化学物理研究所
通讯作者	Kuang, Xiaoyu; Lu, Cheng; Zheng, Weijun
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	Xia, Xinxin,Zhang, Zeng-Guang,Xu, Hong-Guang,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	Xia, Xinxin.,Zhang, Zeng-Guang.,Xu, Hong-Guang.,Xu, Xiling.,Kuang, Xiaoyu.,...&Zheng, Weijun.(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	Xia, Xinxin,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.

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