Bond formation at the Ni/ZrO_(2) interface
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2003
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American Physical Society
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Beltrán, J. I., Gallego, S., Cerdá, J. et al. «Bond formation at the Ni/ZrO2 interface». Physical Review B, vol. 68, n.o 7, agosto de 2003, p. 075401. APS, https://doi.org/10.1103/PhysRevB.68.075401.
Abstract
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.