Single-parent evolution algorithm and the optimization of Si clusters

Ionel Rata, Alexandre A. Shvartsburg, Mihai Horoi, Thomas Frauenheim, K. W.Michael Siu, Koblar A. Jackson

Research output: Contribution to journalArticlepeer-review

200 Scopus citations

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
Pages (from-to)546-549
Number of pages4
JournalPhysical Review Letters
Volume85
Issue number3
DOIs
StatePublished - Jul 17 2000

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