Bond formation at the Ni/ZrO_(2) interface

© 2003 The American Physical Society. This work was partially financed by the Spanish DGICyT under Contracts Nos. BFM2000/1330, MAT2001-1596, and MAT2000-1354. S.G. acknowledges financial support from the I3P Program of the C.S.I.C.
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.
Spanish DGICyT
I3P Program of the C.S.I.C.
Depto. de Estructura de la Materia, Física Térmica y Electrónica
Fac. de Ciencias Físicas
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