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

Zhukovskii, Yuri F., Alfredsson, Maria, Hermansson, Kersti, Heifets, E., 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) (KAR id:26101)

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.

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: Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User: Maria Alfredsson
Date Deposited: 04 Dec 2010 23:35 UTC
Last Modified: 16 Nov 2021 10:04 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/26101 (The current URI for this page, for reference purposes)
Alfredsson, Maria: https://orcid.org/0000-0002-2843-1641
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