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A molecular orbital study of hydrogen atoms implanted in titanium metal clusters

Elsevier B.V.
Publication Date
DOI: 10.1016/0039-6028(84)90684-8


Abstract Extended Hückel Molecular Orbital (EHMO) theory has been applied to the problem of hydrogen atom site location in titanium clusters Ti 4, Ti 5, Ti 17 and Ti 20, the latter simulating the hcp metal face (0001). In agreement with previous ab initio calculations, it is found that an external position for the hydrogen atom over a three-fold coordination site is favored over all internal positions in a perfect crystal. Among the internal positions, tetrahedral sites are favored over octahedral ones. The binding energies of internal sites appear to be enhanced by the presence of vacancies; indeed, the only internal site that is stable with respect to the surface is a tetrahedral hole adjacent to a vacancy. Density of states diagrams for Ti 17 show a hydrogen induced band at approximately 6.5 eV below the Fermi level, in agreement with photoemission results.

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