On the problem of cluster structure diversity and the value of data mining

Alexey A. Sokol, C. Richard A. Catlow, Martina Miskufova, Stephen A. Shevlin, Abdullah A. Al-Sunaidi, Aron Walsh, Scott M. Woodley

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

Data mining, involving cross examination of cluster structure pools collected for ZnO, GaN, LiF and AgI, has been applied to predict plausible cluster structures of related binary materials. We consider the energy landscapes of (MX)12 clusters for materials that possess tetrahedral bulk phases, wurtzite or sphalerite, including LiF, BeO, BN, AlN, SiC, CuF, ZnO, GaN, GeC and AgI. The energy is evaluated using the hybrid PBEsol0 density functional for structures optimised at the PBEsol level. We report a novel encapsulated iodide structure for AgI and a series of new CuF structures, where significant differences are found between the results for the two functionals.

Original languageEnglish
Pages (from-to)8438-8445
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume12
Issue number30
DOIs
Publication statusPublished - 2010 Aug 14

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data mining
Data mining
Iodides
zincblende
functionals
wurtzite
iodides
examination
energy
zinc sulfide

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Sokol, A. A., Catlow, C. R. A., Miskufova, M., Shevlin, S. A., Al-Sunaidi, A. A., Walsh, A., & Woodley, S. M. (2010). On the problem of cluster structure diversity and the value of data mining. Physical Chemistry Chemical Physics, 12(30), 8438-8445. https://doi.org/10.1039/c0cp00068j
Sokol, Alexey A. ; Catlow, C. Richard A. ; Miskufova, Martina ; Shevlin, Stephen A. ; Al-Sunaidi, Abdullah A. ; Walsh, Aron ; Woodley, Scott M. / On the problem of cluster structure diversity and the value of data mining. In: Physical Chemistry Chemical Physics. 2010 ; Vol. 12, No. 30. pp. 8438-8445.
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Sokol, AA, Catlow, CRA, Miskufova, M, Shevlin, SA, Al-Sunaidi, AA, Walsh, A & Woodley, SM 2010, 'On the problem of cluster structure diversity and the value of data mining', Physical Chemistry Chemical Physics, vol. 12, no. 30, pp. 8438-8445. https://doi.org/10.1039/c0cp00068j

On the problem of cluster structure diversity and the value of data mining. / Sokol, Alexey A.; Catlow, C. Richard A.; Miskufova, Martina; Shevlin, Stephen A.; Al-Sunaidi, Abdullah A.; Walsh, Aron; Woodley, Scott M.

In: Physical Chemistry Chemical Physics, Vol. 12, No. 30, 14.08.2010, p. 8438-8445.

Research output: Contribution to journalArticle

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Sokol AA, Catlow CRA, Miskufova M, Shevlin SA, Al-Sunaidi AA, Walsh A et al. On the problem of cluster structure diversity and the value of data mining. Physical Chemistry Chemical Physics. 2010 Aug 14;12(30):8438-8445. https://doi.org/10.1039/c0cp00068j