Magnetism and energetics of the 4d bimetallic cluster Pd6Ru6
作者： S. T. Bromley , C. R. A. Catlow
DOI: 10.1002/QUA.10452
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摘要: A density functional investigation into the energetics and magnetism of a novel 4d transition metal cluster possessing an equal number "open-shell" Ru atoms "closed-shell" Pd is presented. The two atom types give rise to potentially rich spectrum low-energy geometric structures corresponding wavefunctions. cluster's structure based on experimental data for, denuded highly symmetric (D-3d) organometallic then optimized, allowing for energy-lowering structural symmetry breaking, C-2h configuration. wavefunction calculated high low multiplicities with without employing natural cluster. Of particular interest extent spin polarization by in We find that energetically favored state has multiplicity significant carried atoms. (C) 2002 Wiley Periodicals, Inc.
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