RT Journal Article
T1 Bond formation at the Ni/ZrO_(2) interface
A1 Beltrán Fínez, Juan Ignacio
A1 Gallego, S.
A1 Cerdá, J.
A1 Moya, J. S.
A1 Muñoz, María del Carmen
AB 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.
PB American Physical Society
SN 1098-0121
YR 2003
FD 2003-08-15
LK https://hdl.handle.net/20.500.14352/51516
UL https://hdl.handle.net/20.500.14352/51516
LA eng
NO 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.
NO Dirección General de Investigación Científica y Técnica (España)  
NO Consejo Superior de Investigaciones Científicas (España) - Programa I3P 
DS Docta Complutense
RD 4 abr 2025