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J Am Chem Soc. 2011 Aug 10;133(31):12192-6. doi: 10.1021/ja203889r. Epub 2011 Jul 18.

On the ground state of Pd13.

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  • 1Departamento de Química, Cinvestav, Avenida Instituto Politécnico Nacional 2508 A.P. 14-740, México DF 07000, México.


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.

© 2011 American Chemical Society

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