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Published on: October 5, 2013
Interplay between bonding and magnetism in the binding of NO to Rh clusters
Prasenjit Ghosh1, Raghani Pushpa, Stefano de Gironcoli
1Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bangalore 560 064, India. prasenjit@jncasr.ac.in
Abstract:
We have studied the binding of NO to 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), suggesting that Rh clusters may be good catalysts for NO reduction. However, binding to NO also quenches the magnetism of the clusters. This (local) effect results in reducing the magnitude of the NO binding energy, and also washes out the clear size-dependent trend observed in the nonmagnetic case. Our results illustrate the competition present between the tendencies to bond and to magnetize, in small clusters.
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