Study of Optical Characteristics of H₂S Molecule Adsorption on Ag_n (n=3,5) Clusters

Abstract:

All electronic structures and infrared adsorption spectra of AgnH2S (n=3, 5) clusters have been performed by using density functional theory. We obtain the lowest-energy structures of Ag3, Ag5, Ag3H2S and Ag5H2S clusters. The calculation results show that the lowest-energy structures of Ag3 and Ag5 clusters are planar geometries. The lowest-energy structures of Ag3H2S and Ag5H2S can be obtained by adsorbs immediately H2S on Ag3 and Ag5 clusters. The peak of infrared spectrum is 120cm-1 for Ag3 cluster, which is smaller than that of Ag5 cluster (180 cm-1). The peak of infrared spectrum is 350cm-1 for Ag3H2S cluster, which is larger than that of Ag5H2S cluster (290 cm-1). The comparison illustrates that adsorption H2S molecule make the peak of infrared spectrum shifting to shortwave.

• Periodical: Advanced Materials Research (Volumes 690-693)
• Pages: 611-614
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.690-693.611
• Online since: May 2013
• Authors: Hong Zhou, Jun Qing Wen, Jun Feng Wang, Jun Fei Wang
• Keywords: Ag_nH₂S Clusters, Density Functional Theory (DFT), H₂S Molecule, Infrared Spectra

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