B3LYP and SCF-X alpha calculations have been performed on PtnRu(10-n)CO (n
= 6-10) clusters. The work aims to simulate the adsorption of CO on the (11
1) surface of platinum metal and to examine the electronic effects that ari
se when some Pt atoms are replaced with Ru. Adsorption energies and Pt-C an
d 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. The donat
ion-backbonding mechanism that accompanies the shift in CO stretching frequ
ency that occurs when CO adsorbs on platinum does not explain the differenc
es in frequency shift observed in CO on various Pt/Ru surfaces. (C) 2000 Jo
hn Wiley & Sons, Inc.