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题名: The structural and electronic properties of NbSin-/0 (n=3-12) clusters: anion photoelectron spectroscopy and ab initio calculations
作者: Lu, Sheng-Jie1, 2;  Cao, Guo-Jin3;  Xu, Xi-Ling1, 2;  Xu, Hong-Guang1, 2;  Zheng, Wei-Jun1, 2
刊名: NANOSCALE
发表日期: 2016
DOI: 10.1039/c6nr07480d
卷: 8, 期:47, 页:19769-19778
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Multidisciplinary ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary ;  Physics, Applied
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science ;  Physics
英文摘要: Niobium-doped silicon clusters, NbSin- (n = 3-12), were generated by laser vaporization and investigated by anion photoelectron spectroscopy. The structures and electronic properties of NbSin- anions and their neutral counterparts were investigated with ab initio calculations and compared with the experimental results. It is found that the Nb atom in NbSin-/0 prefers to occupy the high coordination sites to form more Nb-Si bonds. The most stable structures of NbSi3-7-/0 are all exohedral structures with the Nb atom face-capping the Si-n frameworks. At n = 8, both the anion and neutral adopt a boat-shaped structure and the openings of the boat-shaped structures remain unclosed in NbSi9-10-/0 clusters. The most stable structure of the NbSi11- anion is endohedral, while that of neutral NbSi11 is exohedral. The global minima of both the NbSi12- anion and neutral NbSi12 are D-6h symmetric hexagonal prisms with the Nb atom at the center. The perfect D-6h symmetric hexagonal prism of NbSi12- is electronically stable as it obeys the 18-electron rule and has a shell-closed electronic structure with a large HOMO-LUMO gap of 2.70 eV. The molecular orbital analysis of NbSi12- suggests that the delocalized Nb-Si-12 ligand interactions may contribute to the stability of the D-6h symmetric hexagonal prism. The AdNDP analysis shows that the delocalized 2c-2e Si-Si bonds and multicenter-2e NbSin bonds are important for the structural stability of the NbSi12- anion.
关键词[WOS]: DOPED SILICON CLUSTERS ;  BENZENE SANDWICH CLUSTERS ;  DENSITY-FUNCTIONAL THEORY ;  TRANSITION-METAL ATOMS ;  MOLECULAR CALCULATIONS ;  ASSEMBLED MATERIALS ;  CAGE CLUSTERS ;  SC ;  COMPLEXES ;  ORBITALS
语种: 英语
WOS记录号: WOS:000390095400033
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/151843
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.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Shanxi Univ, Inst Mol Sci, Taiyuan 030006, Peoples R China

Recommended Citation:
Lu, Sheng-Jie,Cao, Guo-Jin,Xu, Xi-Ling,et al. The structural and electronic properties of NbSin-/0 (n=3-12) clusters: anion photoelectron spectroscopy and ab initio calculations[J]. NANOSCALE,2016,8(47):19769-19778.
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