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

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

2007-09-27

arxiv.org/abs/0709.4365v1

Physics

Condensed Matter

Materials Science

Submitted to J. of Chem. Phys

Scientific paper

10.1063/1.2913242

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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