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

Herschend, Björn, Hermansson, Kersti, Alfredsson, Maria, Zhukovskii, Yuri F., Kotomin, Eugene A., 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. (doi:10.1021/jp030305a) (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)

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. (Contact us about this Publication)
Official URL
https://doi.org/10.1021/jp030305a

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
DOI/Identification number: 10.1021/jp030305a
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, Absorption
Subjects: Q Science
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Maria Alfredsson
Date Deposited: 05 Sep 2008 11:58 UTC
Last Modified: 12 Jun 2019 07:56 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/4781 (The current URI for this page, for reference purposes)
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