Abstract:B3LYP and SCF-Xα calculations have been performed on Pt n Ru (10−n) CO (n = 6-10) clusters. The work aims to simulate the adsorption of CO on the (111) surface of platinum metal and to examine the electronic effects that arise when some Pt atoms are replaced with Ru. Adsorption energies and Pt-C and C-O stretching frequencies have been calculated for each cluster. Ru does affect the electronic structure of the clusters, the calculated adsorption energies, and frequencies, the Pt-C frequency more than the C-O. … Show more
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