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- W2000653212 abstract "The ab initio, cluster, unrestricted Hartree-Fock method is used to study the electronic bonding properties (bond strength, bond length, charge transfer, etc.) of the Ni-${mathrm{Al}}_{2}$${mathrm{O}}_{3}$ interface. We have found an average bond strength (depending on site and configuration) of 5.3 eV and an average charge transfer of 1.5e from Ni to antibonding states of the alumina surface. The average equilibrium distance between Ni-alumina is 3.5 bohrs. We have also illustrated the change of the effective density of states of the Ni-alumina system as a function of the Ni-alumina distance, in a pictorial way. We propose that the catalytic action of alumina-supported Nickel is connected with the presence of nickel as a positive ion rather than a neutral atom." @default.
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- W2000653212 date "1985-11-15" @default.
- W2000653212 modified "2023-10-16" @default.
- W2000653212 title "<i>Ab initio</i>cluster study of Ni adsorption on alumina" @default.
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- W2000653212 doi "https://doi.org/10.1103/physrevb.32.6358" @default.
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