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arXiv · 0709.4365

Interplay between Bonding and Magnetism in the Adsorption of NO on Rh Clusters

Prasenjit Ghosh·Raghani Pushpa·Stefano de Gironcoli·Shobhana Narasimhan
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Abstract

We have studied the adsorption of NO on small Rh clusters, containing one to five atoms, using density functional theory in both spin-polarized and non-spin-polarized forms. We find that NO bonds more strongly to Rh clusters than it does to Rh(100) or Rh(111); however, it also quenches the magnetism of the clusters. This (local) effect results in reducing the magnitude of the adsorption energy, and also washes out the clear size-dependent trend observed in the non-magnetic case. Our results illustrate the competition present between the tendencies to bond and to magnetize, in small clusters.

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Prasenjit Ghosh, Raghani Pushpa, Stefano de Gironcoli, Shobhana Narasimhan. 2007-09-27. Interplay between Bonding and Magnetism in the Adsorption of NO on Rh Clusters. https://doi.org/10.1063/1.2913242

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