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THE STRUCTURE EFFECT OF AU AND PT CLUSTERS ON THE VIBRATIONAL SPECTRA OF ADSORBED METHANE MOLECULES.

LI XIAO, LICHANG WANG, Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, IL 62901; , .

The adsorption of CH₄ molecules on different Au and Pt clusters was investigated using density functional theory calculations. The results show that the vibrational spectra of CH₄ depend strongly on the adsorption site and orientation of CH₄ as well as the structure of Au and Pt isomers. Our results also indicate a possible increase of the peak temperature with cluster size and the broadening of the spectra that could be observed in the temperature-programmed desorption experiment.