Ghosh, Prasenjit ; Pushpa, Raghani ; de Gironcoli, Stefano ; Narasimhan, Shobhana (2008) Interplay between bonding and magnetism in the binding of NO to Rh clusters Journal of Chemical Physics, 128 (19). p. 194708. ISSN 0021-9606
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Official URL: http://doi.org/10.1063/1.2913242
Related URL: http://dx.doi.org/10.1063/1.2913242
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Institute of Physics. |
| ID Code: | 123246 |
| Deposited On: | 09 Sep 2021 08:54 |
| Last Modified: | 09 Sep 2021 08:54 |
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