CLUSTER MODEL FOR ELECTRONIC-STRUCTURE AND BONDING MECHANISM OF INTERSTITIAL HYDROGEN IN IRON SERIES TRANSITION-METALS

Electronic structure calculations have been carried out for small clusters of iron series transition metals containing an interstitial hydrogen atom by the discrete variational Xα method. The hydrogen-metal bonding level is formed below the bottom of the d band. The electron transfer from metal to hydrogen occurs, though the additional electron by hydrogenation occupies the 3d hole to raise the Fermi level. The covalent bonding between H 1s and metal 3d is rather strong in all cases. Change in metal-metal bond by interstitial hydrogen is also significant in the bonding mechanism. © 1979, THE PHYSICAL SOCIETY OF JAPAN. All rights reserved.