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

• 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.

Nyckelord

mgo(001) surface

oxide surfaces

hartree-fock

electronic-structure

correlation-energy

growth mode

adhesion

silver

mgo

adsorption

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