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Updated: Jun 11, 2026

Large-scale Reconstructions and Independent, Unbiased Clustering Based on Morphological Metrics to Classify Neurons in Selective Populations
Published on: February 15, 2017
On the problem of cluster structure diversity and the value of data mining
Alexey A Sokol1, C Richard A Catlow, Martina Miskufova
1Department of Chemistry, University College London, 3rd Floor, Kathleen Lonsdale Building, Gower Street, London WC1E 6BT, United Kingdom. a.sokol@ucl.ac.uk
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.
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