Alloying effects on the electronic structures of VH2 and V2H

The electronic structures of VH2 and V2H containing a variety of alloying elements are investigated by the DV-X alpha cluster method. In the case of pure VH2, chemical interactions are dominant between V and H atoms, but not between V atoms. On the other hand, both interactions are important in pure V2H. The alloying modifies significantly the chemical interactions between atoms in these hydrides. It is shown that the ionic interaction due to the charge transfer between hydrogen and alloying elements associates with the measured equilibrium hydrogen pressure of alloyed VH2. (C) 1999 Elsevier Science S.A.