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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 AgnH2 S clusters can be got by directly adding the H2 S molecule on different sites of Agn clusters. Agn clusters would like to bond with sulfur atom and the H2 S molecules are partial to adsorb at the top site in the clusters. After adsorption, the structures of Agn clusters and H2 S molecule keep the original structures except Ag9. The binding energy of AgnH2 S is distinctly larger than that of pure Agn clusters. The second difference in energy and the HOMO and LUMO gaps of Agn and AgnH2 S 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 H2 S molecule to Agn clusters in all clusters.
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 AgnH2 S clusters can be got by just adding the H2 S molecule on different sites of Agn clusters would like to bond with sulfur atom and the H2 S molecules are partial to adsorb at the top site in the clusters. After adsorption, the structures of Agn clusters and H2 S molecule keep the original structures except Ag9. The binding The second difference in energy and the HOMO and LUMO gaps of Agn and AgnH2 S exhibit an obvious odd-even oscillation, which demonstrate that the stabilities of even-numbered silver clusters are relatively more stable than the diversity odd-numbered silver clusters. Mulliken population analysis shows that charges always transfer from the H2 S molecule to Agn clusters in all clusters.