Citation: ZHAO Guo-Xiang, YANG Li-Jun, WANG Yan-Fang, MA Wen-Jin. Quantum Chemical Study on the Structural Characteristics and Stability of AlS_n^± Clusters[J]. Chinese Journal of Structural Chemistry, ;2014, 33(5): 661-668. shu

Quantum Chemical Study on the Structural Characteristics and Stability of AlS_n^± Clusters

1.
School of Chemistry and Material Science, Shanxi Normal University, Linfen, Shanxi 041004, China

Corresponding author: MA Wen-Jin,
Received Date: 7 January 2013
Available Online: 11 March 2014
Fund Project: The project was supported by the Natural Science Foundation of Shanxi Province (No. 2012011009-4) (No. 2012011009-4)

The geometric configurations and electronic structures of AlS_n^±(n=1~10) clusters were studied by the B3LYP (DFT) method at the 6-311G** level. The changing rules of the ground state structure features, charge transfer and bonding characteristics of the aluminum-sulfur doped clusters were discussed in detail. The ground states of AlS_n^±(n>2) are all Al_coreS_shell planar or solid double ring structures formed by inserting one Al atom to the S_m and S_n-m (m<n) rings at the same time. Their molecular orbitals are mainly composed of Al s- and p-states mixed with S p-states. Finally, the stabilities of AlS_n^±clusters have been obtained by analyzing the energy of the ground state structures.
- DFT,
- AlS_n^± cluster,
- ground state structure,
- stability
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