Bond formation at the Ni/ZrO_(2) interface
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 adhesi...
| Autores: | , , , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2003 |
| País: | España |
| Institución: | Universidad Complutense de Madrid (UCM) |
| Repositorio: | Docta Complutense |
| Idioma: | inglés |
| OAI Identifier: | oai:docta.ucm.es:20.500.14352/51516 |
| Acceso en línea: | https://hdl.handle.net/20.500.14352/51516 |
| Access Level: | acceso abierto |
| Palabra clave: | 537 First-principles 0001 surface Adhesion Systems Oxide Films. Electricidad Electrónica (Física) Física del estado sólido 2202.03 Electricidad 2211 Física del Estado Sólido |
| Sumario: | 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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