TY - JOUR
T1 - On the problem of cluster structure diversity and the value of data mining
AU - Sokol, Alexey A.
AU - Catlow, C. Richard A.
AU - Miskufova, Martina
AU - Shevlin, Stephen A.
AU - Al-Sunaidi, Abdullah A.
AU - Walsh, Aron
AU - Woodley, Scott M.
PY - 2010/8/14
Y1 - 2010/8/14
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=77954976781&partnerID=8YFLogxK
U2 - 10.1039/c0cp00068j
DO - 10.1039/c0cp00068j
M3 - Article
AN - SCOPUS:77954976781
SN - 1463-9076
VL - 12
SP - 8438
EP - 8445
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 30
ER -