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Exploration of multiple energy landscapes for zirconia nanoclusters

Woodley, SM; Hamad, S; Catlow, CRA; (2010) Exploration of multiple energy landscapes for zirconia nanoclusters. PHYS CHEM CHEM PHYS , 12 (30) 8454 - 8465. 10.1039/c0cp00057d.

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Abstract

We have predicted the stable and low-energy metastable structures for (ZrO2) n clusters, where n = 1 to 12, employing Density Functional Theory (DFT) at the PBEsol0 level. A process of data mining and the application of an evolutionary algorithm to three different energy landscapes, as defined by interatomic potentials, for each cluster size, was used to generated the plausible structures for refinement using DFT at the PBEsol level. The structures for zirconia were found to be similar to that predicted for titania except that the order, with respect to the binding energies, of the configurations for the two compounds were different for the larger sized clusters. The energies of the local minima configurations and their respective HOMO and LUMO are discussed, as well as the insights gained from employing more than one set of interatomic potentials in the initial global optimisations.

Type:Article
Title:Exploration of multiple energy landscapes for zirconia nanoclusters
DOI:10.1039/c0cp00057d
Keywords:CRYSTAL FRAMEWORK STRUCTURES, GAUSSIAN-BASIS SETS, GENETIC ALGORITHM, STRUCTURE PREDICTION, EXCLUSION ZONES, SMALL TIO2, EVOLUTIONARY ALGORITHMS, MOLECULAR-STRUCTURES, STABILIZED ZIRCONIA, N=1-4 CLUSTERS
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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