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Open AccessArticle

Synthesis Target Structures for Alkaline Earth Oxide Clusters

Department of Chemistry, University College London, London WC1H 0AJ, UK
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Inorganics 2018, 6(1), 29; https://doi.org/10.3390/inorganics6010029
Received: 21 November 2017 / Revised: 5 February 2018 / Accepted: 7 February 2018 / Published: 21 February 2018
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. View Full-Text
Keywords: inorganic nanoclusters; global optimization; data mining; computational modelling; magnesium oxide; calcium oxide; strontium oxide; barium oxide inorganic nanoclusters; global optimization; data mining; computational modelling; magnesium oxide; calcium oxide; strontium oxide; barium oxide
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MDPI and ACS Style

Escher, S.G.E.T.; Lazauskas, T.; Zwijnenburg, M.A.; Woodley, S.M. Synthesis Target Structures for Alkaline Earth Oxide Clusters. Inorganics 2018, 6, 29.

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