A single parent evolution algorithm and the optimization of silicon clusters

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Abstract

A new evolutionary algorithm was developed for molecular geometry optimization based on a single-parent population. Applying the method to Si clusters, new Sin cation, neutral, and anion geometries in the n = 13-23 range that are lower in energy than previously known structures are developed. Ionic mobilities, dissociation energies/pathways and photoelectron spectra calculated for the new charged structures are all in excellent agreement with experiment. This indicates that the growth of Sin species is thermodynamically controlled at least up to n = 20.

Original languageEnglish
JournalPhysical Review Letters
Volume85
Issue number546
StatePublished - 2000

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