化学
离域电子
结晶学
星团(航天器)
X射线光电子能谱
粘结长度
离子
电子结构
债券定单
原子物理学
计算化学
晶体结构
物理
有机化学
核磁共振
计算机科学
程序设计语言
作者
Lijuan Zhang,Bin Yang,Dazhi Li,Ling Pei,Umar Farooq,Xi-Ling Xu,Wei‐Jun Zheng,Hong‐Guang Xu
出处
期刊:Inorganic Chemistry
[American Chemical Society]
日期:2023-08-30
卷期号:62 (36): 14727-14738
被引量:1
标识
DOI:10.1021/acs.inorgchem.3c02174
摘要
A systematic study of the structures and electronic properties of V2-doped silicon clusters, V2Sin-/0 (n = 7-14), was carried out by anion photoelectron spectroscopic experiments combined with theoretical calculations. According to the experimental spectra of V2Sin- (n = 7-14) clusters, the V2Si12- cluster has the highest vertical detachment energy (VDE) of 3.66 eV, while V2Si7- and V2Si14- clusters have lower VDEs of 2.81 and 2.84 eV, respectively. The most stable structure searches find that two V atoms in the V2Sin- clusters with size n = 7 and 8 are located at the surface, while V2Sin- clusters with n ≥ 9 prefer cage-like structures. Based on the analysis of the structural evolution of V2Sin- (n = 9-14) clusters, it can be clearly seen how the antihexagonal prism with one V encapsulated in the cage is gradually built from n = 9 to 12 and further developed from n = 12 to 14 with the extra silicon atoms located at the surface of the Si12 cage. The molecular orbital and the atoms in molecule analysis of the V2Sin- (n = 7-14) anions demonstrate that the strong V-V bond and the delocalized interaction between the V2 moiety and the Sin ligand play a significant role in stabilizing the cluster structures. A strong linear correlation has been found between the Wiberg bond order of the V-V bond and the electron density at the V-V bond critical points.
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