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Structure prediction of (BaO)n nanoclusters for n⩽24 using an evolutionary algorithm

Escher, SGET; Lazauskas, T; Zwijnenburg, MA; Woodley, SM; (2017) Structure prediction of (BaO)n nanoclusters for n⩽24 using an evolutionary algorithm. Computational and Theoretical Chemistry , 1107 pp. 74-81. 10.1016/j.comptc.2017.01.010. Green open access

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Abstract

Knowing the structure of nanoclusters is relevant to gaining insight into their properties for materials design. Computational studies predicting their structure should aim to reproduce experimental results. Here, barium oxide was chosen for its suitability for both computational structure prediction and experimental structure determination. An evolutionary algorithm implemented within the KLMC structure prediction package was employed to find the thermodynamically most stable structures of barium oxide nanoclusters (BaO)n with n=4-18and24. Evolutionary algorithm runs were performed to locate local minima on the potential energy landscape defined using interatomic potentials, the structures of which were then refined using density functional theory. BaO clusters show greater preference than MgO for adopting cuts from its bulk phase, thus more closely resemble clusters of KF. (BaO)4, (BaO)6, (BaO)8, (BaO)10 and (BaO)16 should be magic number clusters and each are at least 0.03 eV/BaO more stable than all other PBEsol local minima clusters found for the same size.

Type: Article
Title: Structure prediction of (BaO)n nanoclusters for n⩽24 using an evolutionary algorithm
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/j.comptc.2017.01.010
Publisher version: http://dx.doi.org/10.1016/j.comptc.2017.01.010
Language: English
Additional information: © 2017 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
Keywords: Inorganic nanoclusters; Global optimization; Evolutionary algorithm; Computational modelling; Barium oxide
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
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1546819
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