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DFT Study of Small Palladium Clusters Pdn and Their Interaction with a CO Ligand (n = 1–9)

✍ Scribed by Giuseppe Zanti; Daniel Peeters

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
585 KB
Volume
2009
Category
Article
ISSN
1434-1948

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Electronic structures and properties of carbides MC, M C M s 5 . Ž . Fe, Ni, Cu , and TiC and Ti C were studied using density functional methods DF , 7 7 7 chosen. Optimization of the position of the C atom in the cluster, dissociation energies, distribution of charges in the molecule, and dipolar