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- W2062014503 abstract "Extensive calculations of the ground state properties of hydrogen chemisorbed on Ni(100), Ni(111) and W(110) surfaces are presented. The calculations are performed using an extension of the Anderson-Newns model, which includes the core-core repulsion term. The variation of the adatom-metal hopping matrix elements with the hydrogen atom position is considered in the framework of the extended Hückel model. The asymptotic behaviour is well reproduced considering corrections to the adatom Coulomb repulsion U due to the charge image potential. The following properties are discussed: (a) chemisorption energy; (b) preferred site; (c) bond lengths; (d) vibrational frequencies; (e) charge transfer; (f) adatom electron density of states. Comparison with available experimental results shows that our method can give a very good overall picture of H chemisorption on the above mentioned systems. The energy contour plot for a plane parallel to the W(110) surface at the equilibrium distance shows the presence of an elongated region of almost constant energy connecting the trigonal and long bridge sites. This result is in agreement with the experimental findings of Blanchet et al. [Surface Sci. 118 (1982) 496], which have shown that the two sites compete. As a consequence of this picture the calculation predict a parallel vibrational mode, whose frequency turns out to be in good agreement with the experimental value (160 meV) given by Blanchet et al." @default.
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- W2062014503 date "1986-03-01" @default.
- W2062014503 modified "2023-09-26" @default.
- W2062014503 title "Extension of the Anderson-Newns model for hydrogen chemisorption on Ni(100), Ni(111) and W(110)" @default.
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- W2062014503 doi "https://doi.org/10.1016/0039-6028(86)90716-8" @default.
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