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

Zhukovskii, Y.F. and Alfredsson, M. and Hermansson, K. and Heifets, E. and Kotomin, E.A. (1998) Ab initio simulations of silver film adhesion on alpha-Al2O3 (0001) and MgO (100) surfaces. NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 141 (1-4). pp. 73-78. (The full text of this publication is not available from this repository)

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Abstract

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: 31 Jul 2012 08:07
Resource URI: http://kar.kent.ac.uk/id/eprint/26101 (The current URI for this page, for reference purposes)
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