Abstract
AbstractA density functional investigation into the energetics and magnetism of a novel 4d transition metal cluster possessing an equal number of “open‐shell” Ru atoms and “closed‐shell” Pd atoms is presented. The two atom types give rise to a potentially rich spectrum of low‐energy geometric cluster structures and corresponding cluster wavefunctions. The cluster's structure is based on experimental data for a denuded highly symmetric (D3d) organometallic cluster and then optimized, allowing for energy‐lowering structural symmetry breaking, to a C2h configuration. The cluster wavefunction is then is calculated for high and low multiplicities with and without employing the natural structural symmetry of the cluster. Of particular interest is the magnetism of the cluster and the extent of 4d spin polarization of the Pd atoms by the Ru atoms in the cluster. We find that the energetically favored state of the cluster has high multiplicity with significant spin density carried by the Pd atoms. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003
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