Ab initio simulations of silver film adhesion on alpha-Al2O3 (0001) and MgO (100) surfaces

Zhukovskii, Yuri F. and Alfredsson, Maria and Hermansson, Kersti and Heifets, E. and Kotomin, Eugene A. (1998) Ab initio simulations of silver film adhesion on alpha-Al2O3 (0001) and MgO (100) surfaces. Nuclear Instruments and Methods in Physics Research Section B, 141 (1-4). pp. 73-78. ISSN 0168-9002. (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

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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.

Item Type: Article
Additional information: 9th International Conference on Radiation Effects in Insulators (REI-9), KNOXVILLE, TENNESSEE, SEP 14-19, 1997
Uncontrolled keywords: Ag/alpha-Al2O3; Ag/MgO; interface; adhesion; adsorption; Hartree-Fock method; electron correlation
Subjects: Q Science
Q Science > QC Physics
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences
Depositing User: Maria Alfredsson
Date Deposited: 04 Dec 2010 23:35
Last Modified: 11 Jul 2014 11:25
Resource URI: https://kar.kent.ac.uk/id/eprint/26101 (The current URI for this page, for reference purposes)
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