Simulation of ab initio results for palladium and rhodium clusters by tight‐binding calculations*

摘要: The study of metal clusters is nowadays a very active field research using both experimental and theoretical techniques. Regular trends as well unexpected behaviors have been observed regarding size-dependent properties such ionization potentials atomization energies. Palladium rhodium small size extensively studied at various semiempirical ab initio levels the theory, but achievement interpretation these calculations are generally difficult to be performed because incomplete shell structure transition clusters. So we tried mimic most important conclusions results available for Pd Rh by means tight-binding calculations, in original Wolfsberg–Helmholz form, with appropriate parametrized repulsion terms. occupation numbers one-electron energy determined taking into account some predictions graph theory. This enables us variation energies per atom derive bond-energy systematics Pd–Pd, Rh–Rh, Pd–Rh linked atoms. Magic 13 atoms considered. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 82: 26–33,