Lennard-Jones Centre for Computational Materials Science

First principles study of ZnO adsorption on stressed metal surfaces

Phillips, CL and Bristowe, PD (2011) First principles study of ZnO adsorption on stressed metal surfaces. Surface Science, 605. pp. 450-455. ISSN 0039-6028

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The effect of a stressed metal surface on the structural and energetic properties of adsorbed ZnO monomers and small n-mers is investigated using the first principles density functional theory. It is found that the monomers prefer to align parallel to a Ag (111) surface and that they cause a local surface rumpling effect when the metal is subjected to compressive strain. The surface rumpling, which is not present without the monomer, acts to relieve the surface tension. ZnO dimers and trimers do not aggregate to form three-dimensional clusters but instead form linear chains of alternating Zn and O atoms also parallel to the surface. The preference for chains suggests that two-dimensional structures would form in the early stages of ZnO growth on a metal surface when more monomers are adsorbed. Cross-linking of the chains could easily create Zn O hexagonal rings with the same symmetry as the (111) surface leading to the formation of graphitic (h-BN like) ZnO which has already been observed experimentally. © 2010 Elsevier B.V. All rights reserved. 3 3

Item Type: Article
Uncontrolled Keywords: Ag Density functional theory Surface adsorption ZnO
Depositing User: Unnamed user with email sms67@eng.cam.ac.uk
Date Deposited: 05 Mar 2014 14:38
Last Modified: 25 May 2021 11:49
DOI: 10.1016/j.susc.2010.11.016

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