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题名: Structures and Electronic Properties of V3Sin- (n=3-14) Clusters: A Combined Ab Initio and Experimental Study
作者: Huang, Xiaoming1;  Lu, Sheng-Jie2;  Liang, Xiaoqing1;  Su, Yan1;  Sai, Linwei3;  Zhang, Zeng-Guang2;  Zhao, Jijun1;  Xu, Hong-Guang2;  Zheng, Weijun2
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2015-05-21
DOI: 10.1021/jp5112845
卷: 119, 期:20, 页:10987-10994
收录类别: SCI
文章类型: Article
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
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.
关键词[WOS]: MOLECULAR-ORBITAL CALCULATIONS ;  SMALL SILICON CLUSTERS ;  PHOTOELECTRON-SPECTROSCOPY ;  GEOMETRY OPTIMIZATION ;  MAGNETIC-PROPERTIES ;  GENETIC ALGORITHM ;  SI ;  STABILITIES ;  TI ;  NANOCLUSTERS
语种: 英语
WOS记录号: WOS:000355158400026
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146277
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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