Abstract
Extended Hückel molecular orbital calculations were carried out for 22-atom clusters simulating the b.c.c. forms of vanadium, chromium, iron and cobalt. In each study the Hiickel parameter K was optimized to reproduce the observed cohesive energy of the isolated metal. Results indicate that in all cases a hydrogen atom implanted in the cluster is more stable in a site of distorted tetrahedral symmetry than in a site of distorted octahedral symmetry, and that a hydrogen atom in either site is stabilized by an adjacent lattice vacancy. An inverse relationship is observed between the computed binding energies of hydrogen atoms in both tetrahedral and octahedral sites and the d electron repulsive potential.
Published Version
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