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题名: Anion Photoelectron Spectroscopy and Theoretical Investigation on Nb2Sin-/0 (n=2-12) Clusters
作者: Lu, Sheng-Jie1, 2;  Xu, Hong-Guang1, 2;  Xu, Xi-Ling1, 2;  Zheng, Wei-Jun1, 2
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2017-06-01
DOI: 10.1021/acs.jpcc.7b01904
卷: 121, 页:11851-11861
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
英文摘要: We measured the photoelectron spectra of (n = 2-12) anions and investigated the geometric structures and electronic properties of Nb2Sin-. anions and their neutral counterparts with ab initio calculations. The most stable structures of Nb2Sin-/0 (n = 2-12) clusters can be regarded as a central axis of Nb-2 surrounded by the Si atoms. The most stable isomers of Nb2Sin- anions are in spin doublet states, while those of the neutral clusters are in spin singlet states. The results showed that the two Nb atoms in Nb2Sin-/0 clusters incline to form a strong Nb-Nb bond and also prefer to occupy the high coordination sites to form more Nb-Si bonds. The most stable isomers of anionic and neutral Nb2Si3 are D-3h-symmetric trigonal bipyramid structures, and that of Nb2Si6- has C(2)h symmetry with the six Si atoms forming a chair shaped structure. The ground state structure of the Nb2Si12- anion is a C-6v-symmetric capped hexagonal antiprism in which one Nb atom is encapsulated inside the Si, cage and the second Nb atom caps the top of the hexagonal antiprism. It is found that the atomic dipole moment-corrected Hirshfeld population (ADCH) charge distributions on the two Nb atoms not only depend on the electronegativities of Si and Nb atoms but also relate with the structural evolution of Nb2Sin- dusters. The molecular orbital analyses of Nb2Si3-, Nb2Si6-, and Nb2Si12- anions indicate that the delocalized Nb-2-Si-n ligand interactions and the strong Nb-Nb bonds play important roles in their structural stability.
关键词[WOS]: CRUCIBLE DIRECTIONAL SOLIDIFICATION ;  TRANSITION-METAL ATOMS ;  DOPED SILICON CLUSTERS ;  GAUSSIAN-BASIS SETS ;  IN-SITU COMPOSITE ;  MECHANICAL-PROPERTIES ;  MOLECULAR CALCULATIONS ;  ELECTRONIC-PROPERTIES ;  AB-INITIO ;  ASSEMBLED MATERIALS
语种: 英语
WOS记录号: WOS:000402775200095
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/152196
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, Beijing Natl Lab Mol Sci BNLMS, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China

Recommended Citation:
Lu, Sheng-Jie,Xu, Hong-Guang,Xu, Xi-Ling,et al. Anion Photoelectron Spectroscopy and Theoretical Investigation on Nb2Sin-/0 (n=2-12) Clusters[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2017,121:11851-11861.
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