Research Optical Characteristics of H₂S Molecule Adsorption on Ag_n (n=2,4,6) Clusters

Abstract:

Density-functional theory has been used to calculate the energetically global-minimum geometries and electronic states of Ag_nH₂S (n=2, 4, 6) clusters. The lowest-energy structures of Ag₂, Ag₄, Ag₆, Ag₂H₂S, Ag₄H₂S and Ag₆H₂S clusters were obtained, respectively. The calculation results show that the lowest-energy structures of Ag₂, Ag₄ and Ag₆ clusters are planar geometries. The binding energies of Ag_n(n=2, 4, 6) clusters are gradually increasing in our calculations. Compare the infrared spectrum peaks of Ag₄ cluster with that of Ag₆ cluster, which show that the peaks shift to shortwave. After adsorption, we found that the peaks shift to shortwave by comparison.

• Periodical: Applied Mechanics and Materials (Volumes 321-324)
• Pages: 499-502
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.321-324.499
• Online since: June 2013
• Authors: Hong Zhou, Jun Feng Wang, Jun Qing Wen, Wei Bin Cheng, Jun Fei Wang
• Keywords: Adsorption Spectra, Ag_nH₂S Clusters, Density Functional Theory (DFT)

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