The structural and electronic properties of NbSin-/0 (n=3-12) clusters: anion photoelectron spectroscopy and ab initio calculations

	The structural and electronic properties of NbSin-/0 (n=3-12) clusters: anion photoelectron spectroscopy and ab initio calculations
	Xu, Xi-Ling 1,2; Zheng, Wei-Jun 1,2; Lu, Sheng-Jie 1,2; Cao, Guo-Jin 3; Xu, Hong-Guang 1,2
刊名	NANOSCALE
	2016
卷号	8 期号:47 页码:19769-19778
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.
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
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000390095400033
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/151843]
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.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
推荐引用方式 GB/T 7714	Xu, Xi-Ling,Zheng, Wei-Jun,Lu, Sheng-Jie,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.
APA	Xu, Xi-Ling,Zheng, Wei-Jun,Lu, Sheng-Jie,Cao, Guo-Jin,&Xu, Hong-Guang.(2016).The structural and electronic properties of NbSin-/0 (n=3-12) clusters: anion photoelectron spectroscopy and ab initio calculations.NANOSCALE,8(47),19769-19778.
MLA	Xu, Xi-Ling,et al."The structural and electronic properties of NbSin-/0 (n=3-12) clusters: anion photoelectron spectroscopy and ab initio calculations".NANOSCALE 8.47(2016):19769-19778.