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Structures and Electronic Properties of V3Sin- (n=3-14) Clusters: A Combined Ab Initio and Experimental Study
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
2015-05-21
DOI10.1021/jp5112845
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
关键词[WOS]MOLECULAR-ORBITAL CALCULATIONS ; SMALL SILICON CLUSTERS ; PHOTOELECTRON-SPECTROSCOPY ; GEOMETRY OPTIMIZATION ; MAGNETIC-PROPERTIES ; GENETIC ALGORITHM ; SI ; STABILITIES ; TI ; NANOCLUSTERS
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.
语种英语
WOS记录号WOS:000355158400026
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146277
专题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
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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.
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