Characterization of the metal-ceramic bonding in the Ag/MgO(001) interface from ab initio calculations

Herschend, Björn and Hermansson, Kersti and Alfredsson, Maria and Zhukovskii, Yuri F. and Kotomin, Eugene A. and Jacobs, Patrick W. M. (2003) Characterization of the metal-ceramic bonding in the Ag/MgO(001) interface from ab initio calculations. Journal of Physical Chemistry B, 107 (43). pp. 11893-11899. ISSN 1520-6106. (The full text of this publication is not available from this repository)

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Abstract

The nature of the metal-ceramic interaction in the Ag/MgO(001) interface is studied using periodic Hartree-Fock calculations with density functional theory a posteriori correlation corrections. Different aspects of the Ag-MgO interaction have been studied by analysis of the electronic properties: total and projected density of states, multipole moments, bond population, and the difference electron density. By linking these properties to the adsorption energy and making a comparative analysis for interfaces with different degrees of coverage and different adsorption models (one- and two-sided adsorption), a detailed description of the Ag-MgO has been acquired.

Item Type: Article
Additional information: ISI Document Delivery No.: 736DM Times Cited: 9 Cited Reference Count: 44
Uncontrolled keywords: MGO(001) SURFACE OXIDE SURFACES HARTREE-FOCK ELECTRONIC-STRUCTURE CORRELATION-ENERGY GROWTH MODE ADHESION SILVER MGO ADSORPTION
Subjects: Q Science
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences > Functional Materials Group
Depositing User: Maria Alfredsson
Date Deposited: 05 Sep 2008 11:58
Last Modified: 23 May 2014 12:50
Resource URI: http://kar.kent.ac.uk/id/eprint/4781 (The current URI for this page, for reference purposes)
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