Abstract
A range of models of free standing and Ag(1 1 1)-supported stoichiometric ZnO films with coverages between 2–3 monolayers are studied using density functional calculations. Following experimental observations we focus on stoichiometric hexagonal and triangular ad-layer islands grown on top of two complete ZnO monolayers. The adlayer islands display distinct edge and corner reconstructions and are found to induce a structural transition extending from the island core to the layered phase below. Based on our results we propose a general model of ad-layer triangular island structure based on seven regions exhibiting four distinct polymorphs.
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