Escher, SGET;
Lazauskas, T;
Zwijnenburg, MA;
Woodley, SM;
(2018)
Synthesis target structures for alkaline earth oxide clusters.
Inorganics
, 6
(1)
, Article 29. 10.3390/inorganics6010029.
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Abstract
Knowing the possible structures of individual clusters in nanostructured materials is an important first step in their design. With previous structure prediction data for BaO nanoclusters as a basis, data mining techniques were used to investigate candidate structures for magnesium oxide, calcium oxide and strontium oxide clusters. The lowest-energy structures and analysis of some of their structural properties are presented here. Clusters that are predicted to be ideal targets for synthesis, based on being both the only thermally accessible minimum for their size, and a size that is thermally accessible with respect to neighbouring sizes, include global minima for: sizes n = 9, 15, 16, 18 and 24 for (MgO)n; sizes n = 8, 9, 12, 16, 18 and 24 for (CaO) n ; the greatest number of sizes of (SrO) n clusters (n = 8, 9, 10, 12, 13, 15, 16, 18 and 24); and for (BaO) n sizes of n = 8, 10 and 16.
| Type: | Article |
|---|---|
| Title: | Synthesis target structures for alkaline earth oxide clusters |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.3390/inorganics6010029 |
| Publisher version: | http://doi.org/10.3390/inorganics6010029 |
| Language: | English |
| Additional information: | Copyright © 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
| Keywords: | inorganic nanoclusters; global optimization; data mining; computational modelling; magnesium oxide; calcium oxide; strontium oxide; 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/10048618 |
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