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Local, Gradient-Corrected, and Hybrid Density Functional Calculations on Pd n Clusters for n = 1−6

✍ Scribed by Valerio, Gabriele; Toulhoat, Hervé


Book ID
120432056
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
253 KB
Volume
100
Category
Article
ISSN
0022-3654

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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