A single parent evolution algorithm and the optimization of silicon clusters

I. Rata; Koblar Alan Jackson

A single parent evolution algorithm and the optimization of silicon clusters

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203 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 Si_n 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 Si_n species is thermodynamically controlled at least up to n = 20.

Original language	English
Journal	Physical Review Letters
Volume	85
Issue number	546
State	Published - 2000

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title = "A single parent evolution algorithm and the optimization of silicon clusters",

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.",

author = "I. Rata and Jackson, {Koblar Alan}",

year = "2000",

language = "English",

volume = "85",

journal = "Physical Review Letters",

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T1 - A single parent evolution algorithm and the optimization of silicon clusters

AU - Rata, I.

AU - Jackson, Koblar Alan

PY - 2000

Y1 - 2000

N2 - 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.

AB - 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.

M3 - Article

VL - 85

JO - Physical Review Letters

JF - Physical Review Letters

SN - 0031-9007

IS - 546

ER -

A single parent evolution algorithm and the optimization of silicon clusters

Abstract

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