title: On the ground state of Pd13.
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.
authors.affiliation: Departamento de Química, Cinvestav, Avenida Instituto Politécnico Nacional 2508 A.P. 14-740, México DF 07000, México.
authors.forename: Andreas M
authors.initials: AM
authors.lastname: Köster
authors.forename: Patrizia
authors.initials: P
authors.lastname: Calaminici
authors.forename: Emilio
authors.initials: E
authors.lastname: Orgaz
authors.forename: Debesh R
authors.initials: DR
authors.lastname: Roy
authors.forename: José Ulises
authors.initials: JU
authors.lastname: Reveles
authors.forename: Shiv N
authors.initials: SN
authors.lastname: Khanna