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Characterization of the metal-ceramic bonding in the Ag/MgO(001) interface from ab initio calculations
KTH, Superseded Departments, Biotechnology.
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2003 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 107, no 43, 11893-11899 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2003. Vol. 107, no 43, 11893-11899 p.
Keyword [en]
mgo(001) surface, oxide surfaces, hartree-fock, electronic-structure, correlation-energy, growth mode, adhesion, silver, mgo, adsorption
Identifiers
URN: urn:nbn:se:kth:diva-22913DOI: 10.1021/jp030305aISI: 000186155700011OAI: oai:DiVA.org:kth-22913DiVA: diva2:341611
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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