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• W2087568243 abstract "The electronic structure of the Pd4H cluster, which is a model of hydrogen adsorbed on the Pd(111) surface, has been investigated using Hartree-Fock calculations with a model potential method. The equilibrium H-surface distance is calculated to be 1.05 a.u. in the threefold site, which gives a Pd-H distance of 1.68 Å. The potential energy barrier at the surface has a height of 0.15 eV from adsorption site. Gross charge on H is positive (+0.4 to +0.5), which is in contrast with results of semi-empirical calculations. The bonding is essentially between H 1s and Pd 4d, as will be shown in contour map of MO and overlap population. The calculated density of states (DOS) is also compared with photoelectron spectra. The calculated DOS explains most aspects of the observed spectra." @default.
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• W2087568243 date "1985-07-01" @default.
• W2087568243 modified "2023-09-26" @default.
• W2087568243 title "Molecular orbital study of the interaction of hydrogen with Pd(111) surface" @default.
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• W2087568243 doi "https://doi.org/10.1016/0039-6028(85)90340-1" @default.
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