The structural and electronic properties of NbSin-/0 (n=3-12) clusters: anion photoelectron spectroscopy and ab initio calculations | |
Xu, Xi-Ling1,2; Zheng, Wei-Jun1,2; Lu, Sheng-Jie1,2; Cao, Guo-Jin3; Xu, Hong-Guang1,2 | |
刊名 | NANOSCALE
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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. |
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