Electronic structure of palladium clusters: Implications for cold fusion

Electronic structure calculations at the ab initio HF/STO-3G level are reported for the octahedral clusters Pd62-, Pd612-, Pd6H-, and Pd6H2; these clusters serve as models for hydrogen (deuterium) in Pd metal. Electrostatic potentials, fields, and field gradients at various positions in the neighborhood of the octahedral hole are discussed. Forces sufficient to force two deuterium nuclei significantly closer than in diatomic D2 appear unlikely