Bond formation at theNi/ZrO2interface | Zendy

Juan I. Beltrán | Zendy; S. Gallégo | Zendy; Jorge I. Cerdá | Zendy; J.S. Moya | Zendy; M.C. Muñoz | Zendy

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Bond formation at theNi/ZrO2interface

Author(s) -

Juan I. Beltrán,

S. Gallégo,

Jorge I. Cerdá,

J.S. Moya,

M.C. Muñoz

Publication year - 2003

Publication title -

physical review. b, condensed matter

Language(s) - English

Resource type - Journals

eISSN - 1095-3795

pISSN - 0163-1829

DOI - 10.1103/physrevb.68.075401

Subject(s) - ionic bonding , materials science , density functional theory , chemical bond , crystallography , ion , physics , computational chemistry , chemistry , quantum mechanics

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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