Interplay between bonding and magnetism in the binding of NO to Rh clusters

Ghosh, Prasenjit; Pushpa, Raghani; de Gironcoli, Stefano; Narasimhan, Shobhana

dc.contributor.author	Ghosh, Prasenjit
dc.contributor.author	Pushpa, Raghani
dc.contributor.author	de Gironcoli, Stefano
dc.contributor.author	Narasimhan, Shobhana
dc.date.accessioned	2012-01-11T09:44:39Z
dc.date.available	2012-01-11T09:44:39Z
dc.date.issued	2008-05-12
dc.identifier	0021-9606	en_US
dc.identifier.citation	Journal of Chemical Physics 128(19), 194708-1-9 (2008)	en_US
dc.identifier.uri	https://libjncir.jncasr.ac.in/xmlui/10572/161
dc.description.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. (c) 2008 American Institute of Physics	en_US
dc.description.uri	http://dx.doi.org/10.1063/1.2913242	en_US
dc.language.iso	en	en_US
dc.publisher	American Institute of Physics	en_US
dc.rights	© 2008 American Institute of Physics	en_US
dc.subject	Nitric-Oxide	en_US
dc.subject	Rhodium Clusters	en_US
dc.subject	Structural Isomers	en_US
dc.subject	Metal-Clusters	en_US
dc.subject	Dissociation Surfaces	en_US
dc.subject	Adsorption	en_US
dc.subject	Palladium;Co	en_US
dc.subject	Chemisorption	en_US
dc.title	Interplay between bonding and magnetism in the binding of NO to Rh clusters	en_US
dc.type	Article	en_US