Herschend, B. and Hermansson, K. and Alfredsson, M. and Zhukovskii, Y.F. and Kotomin, E.A. and Jacobs, P.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 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.
|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|
|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:||14 Jan 2010 14:17|
|Resource URI:||http://kar.kent.ac.uk/id/eprint/4781 (The current URI for this page, for reference purposes)|
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