Layer intermixing during metal/metal oxide adsorption: Ti/sapphire(0001)

Article

关键词: ELECTRONIC-STRUCTURE;    FIRST-PRINCIPLES;    ALPHA-AL2O3(0001) SURFACE;    0001 SURFACE;    AB-INITIO;    SAPPHIRE;    PSEUDOPOTENTIALS;    INTERFACES;    ENERGY;    RELAXATION;   

DOI  :  10.1103/PhysRevB.66.125408

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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