The photoelectron spectra of Au2Sin− (n = 1–7) clusters were measured, and the structural evolution and bonding properties of Au2Si1–7− anions and their corresponding neutral counterparts were investigated by theoretical calculations. The two Au atoms in Au2Si1–7−/0 prefer to occupy low coordinate sites and form fewer Au–Si bonds. The aurophilic interaction is fairly weak in these clusters. The most stable structures of both Au2Sin− anions and Au2Sin neutrals can be described as the two Au atoms interacting with the Sin frameworks. The most stable isomers of Au2Sin− anions are in spin doublet states, while those of the neutral clusters are in spin singlet states. The lowest-lying isomers of Au2Si1−/0 have C2v symmetric V-shaped structures. The global minimum of the Au2Si2− anion has a D2h symmetric planar rhombus structure, while that of the Au2Si2 neutral adopts a C2v symmetric dibridged structure. In Au2Si3−/0, the two Au atoms independently interact with the different Si–Si bonds of the Si3 triangular structure. The global minima of Au2Si4–7−/0 primarily adopt prismatic based geometries. Interestingly, Au2Si6−/0 have significant 3D aromaticity and possess σ plus π double bonding characters, which play important roles in their structural stability.
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28 June 2018
Research Article|
June 28 2018
Structural evolution and bonding properties of Au2Sin−/0 (n = 1–7) clusters: Anion photoelectron spectroscopy and theoretical calculations
Sheng-Jie Lu;
Sheng-Jie Lu
1
Department of Chemistry and Chemical Engineering, Heze University
, Heze, Shandong Province 274015, China
2
Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences
, Beijing 100190, China
3
University of Chinese Academy of Sciences
, Beijing 100049, China
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Xi-Ling Xu
;
Xi-Ling Xu
a)
2
Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences
, Beijing 100190, China
3
University of Chinese Academy of Sciences
, Beijing 100049, China
a)Authors to whom correspondence should be addressed: xlxu@iccas.ac.cn; xuhong@iccas.ac.cn; and zhengwj@iccas.ac.cn, Tel.: +86 10 62635054, Fax: +86 10 62563167.
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Hong-Guang Xu
;
Hong-Guang Xu
a)
2
Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences
, Beijing 100190, China
3
University of Chinese Academy of Sciences
, Beijing 100049, China
a)Authors to whom correspondence should be addressed: xlxu@iccas.ac.cn; xuhong@iccas.ac.cn; and zhengwj@iccas.ac.cn, Tel.: +86 10 62635054, Fax: +86 10 62563167.
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Wei-Jun Zheng
Wei-Jun Zheng
a)
2
Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences
, Beijing 100190, China
3
University of Chinese Academy of Sciences
, Beijing 100049, China
a)Authors to whom correspondence should be addressed: xlxu@iccas.ac.cn; xuhong@iccas.ac.cn; and zhengwj@iccas.ac.cn, Tel.: +86 10 62635054, Fax: +86 10 62563167.
Search for other works by this author on:
a)Authors to whom correspondence should be addressed: xlxu@iccas.ac.cn; xuhong@iccas.ac.cn; and zhengwj@iccas.ac.cn, Tel.: +86 10 62635054, Fax: +86 10 62563167.
J. Chem. Phys. 148, 244306 (2018)
Article history
Received:
March 16 2018
Accepted:
June 12 2018
Citation
Sheng-Jie Lu, Xi-Ling Xu, Hong-Guang Xu, Wei-Jun Zheng; Structural evolution and bonding properties of Au2Sin−/0 (n = 1–7) clusters: Anion photoelectron spectroscopy and theoretical calculations. J. Chem. Phys. 28 June 2018; 148 (24): 244306. https://doi.org/10.1063/1.5029870
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