On the ground state of Pd13 |
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Authors: | Köster Andreas M Calaminici Patrizia Orgaz Emilio Roy Debesh R Reveles José Ulises Khanna Shiv N |
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Institution: | Departamento de Qui?mica, Cinvestav, Avenida Instituto Polite?cnico Nacional 2508 A.P. 14-740, Me?xico DF 07000, Me?xico. |
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Abstract: | First-principles electronic structure calculations within a gradient corrected density functional formalism have been carried out to investigate the electronic structure and magnetic properties of Pd(13) clusters. It is shown that a bilayer ground-state structure that can be regarded as a relaxed bulk fragment is most compatible with the experimental results from Stern-Gerlach measurements. An icosahedral structure, considered to be the ground state in numerous previous studies, is shown to be around 0.14 eV above the ground state. A detailed analysis of the molecular orbitals reveals the near degeneracy of the bilayer or icosahedral structures is rooted in the stabilization by p- or d-like cluster orbitals. The importance of low-lying spin states in controlling the electronic and magnetic properties of the cluster is highlighted. |
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