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Ab initio simulations of silver film adhesion on alpha-Al2O3 (0001) and MgO (100) surfaces
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
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1998 (English)In: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, ISSN 0168-583X, E-ISSN 1872-9584, Vol. 141, no 1-4, 73-78 p.Article in journal (Refereed) Published
Abstract [en]

The atomic and electronic structure of the Ag/MgO (1 0 0) and Ag/alpha-Al2O3(0 0 0 1) interfaces are calculated by means of the ab initio Hartree-Fock approach combined with a supercell model. The electronic density distribution and the interface binding energy/equilibrium distance for both interfaces are analyzed. For a complete (1:1) surface coverage of the MgO surface the energetically most favorable adsorption position for the Ag atom is above the O atom. For the Ag/alpha-Al2O3 interface the preferable adsorption positions for the Ag atom are over centers of either large equilateral oxygen triangles (in Al-substituted sites of Al-terminated corundum surface) or isosceles oxygen triangles (over O atoms of a first internal oxygen layer) in O-terminated corundum. This interface is less stable than Ag/MgO (1 O 0), due to a large mismatch between lattice constants of Ag (1 1 1) and alpha-Al2O3 (O O O 1) surfaces as well as the instability of Ag atoms on the Al-terminated corundum surface. (C) 1998 Elsevier Science B.V. All rights reserved.

Place, publisher, year, edition, pages
1998. Vol. 141, no 1-4, 73-78 p.
Keyword [en]
Ag/alpha-Al2O3, Ag/MgO, interface, adhesion, adsorption, Hartree-Fock method, electron correlation
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:uu:diva-229009DOI: 10.1016/S0168-583X(98)00064-0ISI: 000074979800010OAI: oai:DiVA.org:uu-229009DiVA: diva2:735355
Conference
9th International Conference on Radiation Effects in Insulators (REI-9), SEP 14-19, 1997, KNOXVILLE, TN
Available from: 2014-07-25 Created: 2014-07-25 Last updated: 2017-12-05

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Hermansson, KerstiHeifets, E

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