Document Type


Original Publication Date


Journal/Book/Conference Title

Physical Review B





DOI of Original Publication



Originally published by the American Physical Society at:

Date of Submission

April 2015


First-principles theoretical investigations on the oxidation of Pdn (n=1–7, 10) clusters deposited on alumina/NiAl(110) have been carried out using a gradient-corrected density-functional approach. Our studies indicate that the free Pdn clusters are compact and maintain their compact structures when deposited on the surface, undergoing only small relaxations of the Pd-Pd distance. The clusters bind to the surface via a pair of Pd atoms and with a binding energy of around 1.0 eV. Studies of oxidation through an O2molecule show that O2 occupies sites closer to the surface for Pd1, Pd4, Pd5, and Pd6 while, in other cases, the binding is highest to Pd atoms farther from the surface. An analysis of the charge gained by the O2 molecule upon absorption shows that, while O2 always gains charge, the amount of charge contributed by the Pdn cluster or the surface can vary significantly. In particular, in the case of Pd4, only a small charge is donated by the cluster, thus accounting for the recently observed lack of shift in the x-ray photoelectron spectroscopy levels.


Robles, R., Khanna, S.N. Oxidation of Pdn (n=1–7,10) clusters supported on alumina/NiAl(110). Physical Review B, 82, 085428 (2010). Copyright © 2010 American Physical Society.

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