Electronic structure of a hydrogen impurity in nickel with the use of the linear combination of atomic orbitals method

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Abstract
The method of linear combination of atomic orbitals has been utilized to perform a first-principles calculation of the electronic states of a hydrogen defect in a nickel cluster. The Coulomb and exchange potential for a perfect crystal is curve fitted using a superposition of functions centered about each atom. These functions are then placed at each of the atoms in the cluster to construct the cluster potential. Results are presented for pure nickel clusters consisting of a central atom with five surrounding shells of atoms (79) and with three shells of atoms (43). The five-shell results compare favorably with a perfect crystal density of states and with other cluster calculations. Mulliken population analysis is utilized to examine the surface states. A calculation of the electronic states of a central hydrogen atom surrounded by three shells of nickel atoms (38 Ni atoms) is performed. The density-of-states results are compared with the density of states corresponding to a perfect crystal of nickel hydride and with other cluster calculations.