Density functional calculations on CO attached to Pt{sub n}Ru{sub (10{minus}n)} (n = 6--10) clusters
B3LYP and SCF-X{alpha} calculations have been performed on Pt{sub n}Ru{sub (10{minus}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. The donation-backbonding mechanism that accompanies the shift in CO stretching frequency that occurs when CO adsorbs on platinum does not explain the differences in frequency shift observed in CO on various Pt/Ru surfaces.
- Research Organization:
- Univ. of Puerto Rico, Rio Piedras (PR)
- OSTI ID:
- 20015666
- Journal Information:
- International Journal of Quantum Chemistry, Vol. 77, Issue 2; Other Information: PBD: 15 Mar 2000; ISSN 0020-7608
- Country of Publication:
- United States
- Language:
- English
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