%0 Journal Article
%A Beltrán Fínez, Juan Ignacio
%A Gallego, S.
%A Cerdá, J.
%A Moya, J. S.
%A Muñoz, María del Carmen
%T Bond formation at the Ni/ZrO_(2) interface
%D 2003
%@ 1098-0121
%U https://hdl.handle.net/20.500.14352/51516
%X We report on the formation of strong chemical bonds at the Ni(100)/cubic-ZrO_(2)(100) polar interfaces. Ab initio density functional theory calculations demonstrate that both Zr/Ni and O/Ni junctions are energetically stable, and predict that two different interactions determine the interface adhesion. Our results reveal that O-Ni ionic bonds are formed by Ni electron donation, while the Zr-Ni bonds show a mixed character with ionic and electron hybridization contributions.
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