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

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. PHYS CHEM CHEM PHYS , 12 (30) 8438 - 8445. 10.1039/c0cp00068j.

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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.

Type:Article
Title:On the problem of cluster structure diversity and the value of data mining
DOI:10.1039/c0cp00068j
Keywords:EVOLUTIONARY ALGORITHMS, GEOMETRY OPTIMIZATION, STRUCTURE PREDICTION, GENETIC ALGORITHM, CRYSTAL-STRUCTURE, NANOPARTICLES, SOLIDS, CARBON, OXIDE, CAGE
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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