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Predicting the low energy landscape of nanoscale silica using interatomic potentials
Author(s) -
Bromley S. T.
Publication year - 2006
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.200566169
Subject(s) - nanoclusters , density functional theory , nanoscopic scale , materials science , cluster (spacecraft) , binding energy , chemical physics , benchmark (surveying) , computational chemistry , nanotechnology , chemistry , atomic physics , physics , computer science , geology , programming language , geodesy
The energies of 52 of the lowest lying structural isomers of the (SiO 2 ) 12 nanocluster are accurately calculated via energy minimisations employing density functional theory (DFT) and also with two silica interatomic potentials (IPs). Of the tested IPs, one was specifically parameterised with respect to small silica nanoclusters, and the other was biased to accurately recover bulk silica properties, although having been applied numerous times to silica nanosystems. The predicted energetic ordering of the nanocluster isomers resulting from the IP optimisations are compared with respect to their deviance from benchmark nanocluster energies from DFT calculations. Although both IPs predict the DFT ground state isomer to be a very low energy cluster and thus are of use in global optimisation studies, large fluctuations in the IP energies of other low lying isomers (relative to the respective DFT energies) shed doubt on their wider applicability to nanoscale silica systems. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)