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Modelling of silver adhesion on MgO(100) surface with defects

Zhukovskii, YF; Kotomin, EA; Jacobs, PWM; Stoneham, AM; Harding, JH; (2000) Modelling of silver adhesion on MgO(100) surface with defects. J PHYS-CONDENS MAT , 12 (1) 55 - 66. 10.1088/0953-8984/12/1/305. Green open access

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Abstract

We show how surface defects (especially F-s(0) and V-s(0) centres) can play a major role in the adhesion of Ag (at 1:4 and 1:1 coverages) on the MgO(100) surface. Our calculations use a periodic (slab) model and an ab initio Hartree-Fock approach with cc posteriori electron correlation corrections. We are able to analyse the interatomic bond populations, effective charges and multipole moments of ions, in combination with the interface binding energy and the equilibrium distances. Both surface defects cause strong redistributions of the electron density which increase the binding energy of metal atoms by more than an order of magnitude. This implies radiation-induced strengthening of metal adhesion on oxide substrates and clarifies defect mechanisms in nucleating film growth. We compare our atomistic predictions with those from simpler methods which might be used for complex technologically interesting systems. There is good general agreement with the image interaction model differences arise partly from different treatments of dispersion and partly from subtle but significant charge redistribution in the Ag. Further, a simple Born-Haber analysis of charge transfer is consistent with the several cases predicted in the atomistic calculations.

Type: Article
Title: Modelling of silver adhesion on MgO(100) surface with defects
Open access status: An open access version is available from UCL Discovery
DOI: 10.1088/0953-8984/12/1/305
Publisher version: http://dx.doi.org/10.1088/0953-8984/12/1/305
Language: English
Additional information: Text made available to UCL Discovery by kind permission of IOP Publishing, 2012
Keywords: METAL-OXIDE INTERFACES, ABINITIO HARTREE-FOCK, ELECTRONIC-STRUCTURE, CERAMIC INTERFACES, AG/MGO(001) INTERFACE, IMAGE INTERACTIONS, MGO(001) SURFACE, POINT-DEFECTS, AB-INITIO, MGO
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
URI: https://discovery.ucl.ac.uk/id/eprint/53153
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