Modified genetic algorithms to model atomic cluster structures: CuSi clusters
Publication
, Journal Article
Oña, O; Bazterra, VE; Caputo, MC; Ferraro, MB; Fuentealba, P; Facelli, JC
Published in: Journal of Molecular Structure THEOCHEM
July 26, 2004
This paper presents the results obtained using a genetic algorithm (GA) to search for stable structures of Cu-silicon clusters. In this work the GA uses a semiempirical energy function to find the best cluster structures, which are further optimized using density functional theory. For small clusters our results agree well with previously reported structures, but for larger ones new structures appear in addition to those previously found using limited local searches on common structural motifs. This demonstrates the need for global optimization schemes when searching for stable structures of medium size Cu-silicon clusters. © 2004 Elsevier B.V. All rights reserved.
Duke Scholars
Published In
Journal of Molecular Structure THEOCHEM
DOI
ISSN
0166-1280
Publication Date
July 26, 2004
Volume
681
Issue
1-3
Start / End Page
149 / 155
Related Subject Headings
- 3407 Theoretical and computational chemistry
- 3406 Physical chemistry
- 0307 Theoretical and Computational Chemistry
- 0306 Physical Chemistry (incl. Structural)
Citation
APA
Chicago
ICMJE
MLA
NLM
Oña, O., Bazterra, V. E., Caputo, M. C., Ferraro, M. B., Fuentealba, P., & Facelli, J. C. (2004). Modified genetic algorithms to model atomic cluster structures: CuSi clusters. Journal of Molecular Structure THEOCHEM, 681(1–3), 149–155. https://doi.org/10.1016/j.theochem.2004.04.060
Oña, O., V. E. Bazterra, M. C. Caputo, M. B. Ferraro, P. Fuentealba, and J. C. Facelli. “Modified genetic algorithms to model atomic cluster structures: CuSi clusters.” Journal of Molecular Structure THEOCHEM 681, no. 1–3 (July 26, 2004): 149–55. https://doi.org/10.1016/j.theochem.2004.04.060.
Oña O, Bazterra VE, Caputo MC, Ferraro MB, Fuentealba P, Facelli JC. Modified genetic algorithms to model atomic cluster structures: CuSi clusters. Journal of Molecular Structure THEOCHEM. 2004 Jul 26;681(1–3):149–55.
Oña, O., et al. “Modified genetic algorithms to model atomic cluster structures: CuSi clusters.” Journal of Molecular Structure THEOCHEM, vol. 681, no. 1–3, July 2004, pp. 149–55. Scopus, doi:10.1016/j.theochem.2004.04.060.
Oña O, Bazterra VE, Caputo MC, Ferraro MB, Fuentealba P, Facelli JC. Modified genetic algorithms to model atomic cluster structures: CuSi clusters. Journal of Molecular Structure THEOCHEM. 2004 Jul 26;681(1–3):149–155.
Published In
Journal of Molecular Structure THEOCHEM
DOI
ISSN
0166-1280
Publication Date
July 26, 2004
Volume
681
Issue
1-3
Start / End Page
149 / 155
Related Subject Headings
- 3407 Theoretical and computational chemistry
- 3406 Physical chemistry
- 0307 Theoretical and Computational Chemistry
- 0306 Physical Chemistry (incl. Structural)