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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
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
2015-05-21
DOI10.1021/jp5112845
Volume119Issue:20Pages:10987-10994
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS KeywordMOLECULAR-ORBITAL CALCULATIONS ; SMALL SILICON CLUSTERS ; PHOTOELECTRON-SPECTROSCOPY ; GEOMETRY OPTIMIZATION ; MAGNETIC-PROPERTIES ; GENETIC ALGORITHM ; SI ; STABILITIES ; TI ; NANOCLUSTERS
AbstractVanadium-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.
Language英语
WOS IDWOS:000355158400026
Citation statistics
Cited Times:30[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146277
Collection中国科学院大连化学物理研究所
Affiliation1.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
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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