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Bond formation at the Ni/ZrO_(2) interface

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Beltrán Finez, Juan Ignacio and Gallego, S. and Cerdá, J. and Moya, J. S. and Muñoz, M. C. (2003) Bond formation at the Ni/ZrO_(2) interface. Physical review B, 68 (7). ISSN 1098-0121

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Official URL: http://dx.doi.org/10.1103/PhysRevB.68.075401


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http://journals.aps.org/Publisher


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.


Item Type:Article
Additional Information:

© 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.

Uncontrolled Keywords:First-principles; 0001 surface; Adhesion; Systems; Oxide; Films.
Subjects:Sciences > Physics > Electricity
Sciences > Physics > Electronics
ID Code:31429
Deposited On:28 Jul 2015 09:43
Last Modified:10 Dec 2018 14:58

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