First-Principles Calculations of Metal/Oxide Interfaces: Effects of Interface Stoichiometry

Abstract:

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Ab initio pseudopotential calculations of Cu/Al2O3 and Au/TiO2 interfaces have revealed strong effects of interface stoichiometry. About the Cu/Al2O3 system used for coatings and electronic devices, the interfacial bond of the O-terminated (O-rich) Cu/Al2O3(0001) interface is very strong with ionic and covalent Cu-O interactions, although that of the Al-terminated (stoichiometric) one is rather weak with electrostatic and Cu-Al hybridization interactions. About the Au/TiO2 system with unique catalytic activity, the adhesive energy between non-stoichiometric (Ti-rich or O-rich) TiO2(110) surface and a Au layer is very large, and there occur substantial charge transfer and orbital hybridization, which should have close relations to the catalytic activity.

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Periodical:

Edited by:

Masaaki Naka and Toshimi Yamane

Pages:

27-32

DOI:

10.4028/www.scientific.net/MSF.502.27

Citation:

M. Kohyama et al., "First-Principles Calculations of Metal/Oxide Interfaces: Effects of Interface Stoichiometry ", Materials Science Forum, Vol. 502, pp. 27-32, 2005

Online since:

December 2005

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$35.00

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