Density functional calculations on CO at
β
R. C. Binning Jr.; Meng-Sheng Liao; Carlos R. Cabrera; Yasuyuki Ishikawa; Hakim
π
Article
π
2000
π
John Wiley and Sons
π
English
β 457 KB
B3LYP and SCF-XΞ± 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