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Issue 30, 2010
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On the problem of cluster structure diversity and the value of data mining

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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.

Graphical abstract: On the problem of cluster structure diversity and the value of data mining

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Publication details

The article was received on 30 Mar 2010, accepted on 19 Jun 2010 and first published on 08 Jul 2010


Article type: Communication
DOI: 10.1039/C0CP00068J
Citation: Phys. Chem. Chem. Phys., 2010,12, 8438-8445
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    On the problem of cluster structure diversity and the value of data mining

    A. A. Sokol, C. R. A. Catlow, M. Miskufova, S. A. Shevlin, A. A. Al-Sunaidi, A. Walsh and S. M. Woodley, Phys. Chem. Chem. Phys., 2010, 12, 8438
    DOI: 10.1039/C0CP00068J

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