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On the Ground State of Pd.

First-principles electronic structure calculations within a gradient corrected density functional formalism have been carried out to investigate the electronic structure and magnetic properties of Pd clusters. It is shown that a bilayer ground-state structure that can be regarded as a relaxed bulk f...

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Published in:Journal of the American Chemical Society Vol. 133; no. 31; pp. 12192 - 12197
Main Authors: Köster, Andreas M., Calaminici, Patrizia, Orgaz, Emilio, Roy, Debesh R., Reveles, José Ulises, Khanna, Shiv N.
Format: Article
Published: American Chemical Society 8/10/2011
Subjects:
Palladium
Electronic structure
Magnetic properties
Density functionals
Molecular orbitals
Online Access:View this record in EBSCOhost