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Optimization of a Genetic Algorithm for the Functionalization of Fullerenes

Addicoat, Matthew; Page, Alister J.; Brain, Zoe; Flack, Lloyd; Morokuma, Keiji; Irle, Stephan


We present the optimization of a genetic algorithm (GA) that is designed to predict the most stable structural isomers of hydrogenated and hydroxylated fullerene cages. Density functional theory (DFT) and density functional tight binding (DFTB) methods are both employed to compute isomer energies. We show that DFTB and DFT levels of theory are in good agreement with each other and that therefore both sets of optimized GA parameters are very similar. As a prototypical fullerene cage, we consider...[Show more]

CollectionsANU Research Publications
Date published: 2012
Type: Journal article
Source: Journal of Chemical Theory and Computation (JCTC)
DOI: 10.1021/ct300190u


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