Physics – Condensed Matter – Materials Science
Scientific paper
2007-09-27
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.
de Gironcoli Stefano
Ghosh Prasenjit
Narasimhan Shobhana
Pushpa Raghani
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