TY - JOUR
T1 - Single-parent evolution algorithm and the optimization of Si clusters
AU - Rata, Ionel
AU - Shvartsburg, Alexandre A.
AU - Horoi, Mihai
AU - Frauenheim, Thomas
AU - Siu, K. W.Michael
AU - Jackson, Koblar A.
PY - 2000/7/17
Y1 - 2000/7/17
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.
UR - http://www.scopus.com/inward/record.url?scp=17744417154&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.85.546
DO - 10.1103/PhysRevLett.85.546
M3 - Article
AN - SCOPUS:17744417154
VL - 85
SP - 546
EP - 549
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 3
ER -