Phys. Rev. B 66, 125408 (2002) [4 pages]Layer intermixing during metal/metal oxide adsorption: Ti/sapphire(0001)Received 5 July 2002; published 26 September 2002 First principles density functional calculations for adsorption of Ti on Al2O3(0001) indicate that Ti:Al2O3(0001) interfaces become intermixed. Substitutional Ti replaces a surface Al atom rather than a subsurface Al, and the Al-terminated surface is unstable under Ti adsorption. Adsorbed Ti displaces the surface Al, resulting in a mixed Ti/Al interfacial layer instead of a sharp Ti:Al2O3 interface. Our results provide a coherent picture of the structural and electronic properties of this interface and are consistent with available experimental data. © 2002 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.66.125408
DOI:
10.1103/PhysRevB.66.125408
PACS:
71.15.Mb, 68.35.Ct, 68.35.Dv, 82.65.+r
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