Structures and Electronic Properties of V3Sin- (n=3-14) Clusters: A Combined Ab Initio and Experimental Study

	Structures and Electronic Properties of V3Sin- (n=3-14) Clusters: A Combined Ab Initio and Experimental Study
	Huang, Xiaoming 1; Lu, Sheng-Jie 2; Liang, Xiaoqing 1; Su, Yan 1; Sai, Linwei 3; Zhang, Zeng-Guang 2; Zhao, Jijun 1; Xu, Hong-Guang 2; Zheng, Weijun 2
刊名	journal of physical chemistry c
	2015-05-21
卷号	119 期号:20 页码:10987-10994
英文摘要	vanadium-doped silicon cluster anions, v3sin- (n = 3-14), have been generated by laser vaporization and investigated by anion photoelectron spectroscopy. the vertical detachment energies (vdes) and adiabatic detachment energies (ades) of these clusters were obtained. meanwhile, genetic algorithm (ga) combined with density functional theory (dft) calculations are employed to determine their groundstate structures systematically. excellent agreement is found between theory and experiment. among the v3sin- clusters, v3si5-, v3si9-, and v3si12- are relatively more stable. generally speaking, three v atoms prefer to stay close with others and form strong v-v bonds. starting from v3si11-, cage configurations with one interior v atom emerge.
WOS标题词	science & technology ; physical sciences ; technology
类目[WOS]	chemistry, physical ; nanoscience & nanotechnology ; materials science, multidisciplinary
研究领域[WOS]	chemistry ; science & technology - other topics ; materials science
关键词[WOS]	molecular-orbital calculations ; small silicon clusters ; photoelectron-spectroscopy ; geometry optimization ; magnetic-properties ; genetic algorithm ; si ; stabilities ; ti ; nanoclusters
收录类别	SCI
语种	英语
WOS记录号	WOS:000355158400026
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/146277]
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
作者单位	1.Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Electron Beams, Minist Educ, Dalian 116024, Peoples R China 2.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China 3.Hohai Univ, Dept Math & Phys, Changzhou 213022, Peoples R China
推荐引用方式 GB/T 7714	Huang, Xiaoming,Lu, Sheng-Jie,Liang, Xiaoqing,et al. Structures and Electronic Properties of V3Sin- (n=3-14) Clusters: A Combined Ab Initio and Experimental Study[J]. journal of physical chemistry c,2015,119(20):10987-10994.
APA	Huang, Xiaoming.,Lu, Sheng-Jie.,Liang, Xiaoqing.,Su, Yan.,Sai, Linwei.,...&Zheng, Weijun.(2015).Structures and Electronic Properties of V3Sin- (n=3-14) Clusters: A Combined Ab Initio and Experimental Study.journal of physical chemistry c,119(20),10987-10994.
MLA	Huang, Xiaoming,et al."Structures and Electronic Properties of V3Sin- (n=3-14) Clusters: A Combined Ab Initio and Experimental Study".journal of physical chemistry c 119.20(2015):10987-10994.