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The Adhesion Nature of Ag/MgO Interface: Hartree-Fock Study

Published online by Cambridge University Press:  10 February 2011

E. Heifets  and
E. A. Kotomin
E. Heifets
Affiliation:
The University of Latvia, 19 Rainis Blvd., Riga LV-1586, Latviakotomin@acad.latnet.lv
E. A. Kotomin
Affiliation:
The University of Latvia, 19 Rainis Blvd., Riga LV-1586, Latviakotomin@acad.latnet.lv
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Abstract

The atomic and electronic structure of the Ag/MgO interface are calculated using the ab initio Hartree-Fock approach and a supercell model. The electronic density distribution is analyzed in detail for isolated and interacting slabs of a metal and MgO. The energetically most favorable adsorption position for Ag atoms is found to be above the O atoms. The binding energy is 0.20 eV (0.41 eV) for one and three Ag layers atop MgO substrate, respectively. The relevant equilibrium Ag-O distance is 2.64 Å(2.41 Å). Neither appreciable charge transfer in the interfacial region, nor considerable population of bonds between the silver layer and the insulating substrate take place. The adhesion energy arises mainly due to the electrostatic interaction of substrate atoms with a complicated charge redistribution in the metal monolayer, characterized by large quadrupole moments and electron density redistribution towards gap position in the middle of nearest Ag atoms.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 458: Symposium W – Interfacial Engineering for Optimized Properties , 1996 , 15
Copyright
Copyright © Materials Research Society 1997

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References

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