Citation:
WEN Jun-Qing, XU Wei-Feng, LIU Ke-Yang, CHEN Guo-Xiang, WEN Zhen-Yi. Quantum Chemical Study of Geometric Structures and Properties for AgnH2S (n=1~10) Clusters[J]. Chinese Journal of Structural Chemistry,
2016, 34(10): 1487-1495.
doi:
10.14102/j.cnki.0254-5861.2011-0105
Quantum Chemical Study of Geometric Structures and Properties for AgnH2S (n=1~10) Clusters
摘要:
The stable structures and stabilities of AgnH2S (n=1~10) clusters have been calculated using the B3P86-DFT method. The results predicate that the stable geometries of AgnH2S clusters can be got by directly adding the H2S molecule on different sites of Agn clusters. Agn clusters would like to bond with sulfur atom and the H2S molecules are partial to adsorb at the top site in the clusters. After adsorption, the structures of Agn clusters and H2S molecule keep the original structures except Ag9. The binding energy of AgnH2S is distinctly larger than that of pure Agn clusters. The second difference in energy and the HOMO and LUMO gaps of Agn and AgnH2S exhibit an obvious odd-even oscillation, which demonstrate that the stabilities of even-numbered silver clusters are relatively more stable than the neighboring odd-numbered silver clusters. Mulliken population analysis shows that charges always transfer from the H2S molecule to Agn clusters in all clusters.
English
Quantum Chemical Study of Geometric Structures and Properties for AgnH2S (n=1~10) Clusters
Abstract:
The stable structures and stabilities of AgnH2S (n=1~10) clusters have been calculated using the B3P86-DFT method. The results predicate that the stable geometries of AgnH2S clusters can be got by directly adding the H2S molecule on different sites of Agn clusters. Agn clusters would like to bond with sulfur atom and the H2S molecules are partial to adsorb at the top site in the clusters. After adsorption, the structures of Agn clusters and H2S molecule keep the original structures except Ag9. The binding energy of AgnH2S is distinctly larger than that of pure Agn clusters. The second difference in energy and the HOMO and LUMO gaps of Agn and AgnH2S exhibit an obvious odd-even oscillation, which demonstrate that the stabilities of even-numbered silver clusters are relatively more stable than the neighboring odd-numbered silver clusters. Mulliken population analysis shows that charges always transfer from the H2S molecule to Agn clusters in all clusters.
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Key words:
- density functional theory
- / AgnH2S (n=1~10) clusters
- / structures
- / stabilities
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