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Oña, O.; Bazterra, V.E.; Caputo, M.C.; Ferraro, M.B.; Fuentealba, P.; Facelli, J.C. "Modified genetic algorithms to model atomic cluster structures: CuSi clusters" (2004) Journal of Molecular Structure: THEOCHEM. 681(1-3):149-155
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Abstract:

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.

Registro:

Documento: Artículo
Título:Modified genetic algorithms to model atomic cluster structures: CuSi clusters
Autor:Oña, O.; Bazterra, V.E.; Caputo, M.C.; Ferraro, M.B.; Fuentealba, P.; Facelli, J.C.
Filiación:Ctr. for High Performance Computing, University of Utah, 155 S. 1452 East Rm 405, 84112-0190, Salt Lake City, UT, United States
Departamento de Física, Fac. de Ciencias Exactas Y Naturales, Univ. Buenos Aires, Cd. Univ., P., Buenos Aires, Argentina
Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, 1, Santiago, Chile
Palabras clave:Atomic cluster structure; Genetic algorithms; copper; silicon; article; atomic particle; cluster analysis; density functional theory; energy; genetic algorithm; structure analysis
Año:2004
Volumen:681
Número:1-3
Página de inicio:149
Página de fin:155
DOI: http://dx.doi.org/10.1016/j.theochem.2004.04.060
Título revista:Journal of Molecular Structure: THEOCHEM
Título revista abreviado:J. Mol. Struct. THEOCHEM
ISSN:01661280
CODEN:THEOD
CAS:copper, 15158-11-9, 7440-50-8; silicon, 7440-21-3
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v681_n1-3_p149_Ona

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Citas:

---------- APA ----------
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.
http://dx.doi.org/10.1016/j.theochem.2004.04.060
---------- CHICAGO ----------
Oña, O., Bazterra, V.E., Caputo, M.C., Ferraro, M.B., Fuentealba, P., Facelli, J.C. "Modified genetic algorithms to model atomic cluster structures: CuSi clusters" . Journal of Molecular Structure: THEOCHEM 681, no. 1-3 (2004) : 149-155.
http://dx.doi.org/10.1016/j.theochem.2004.04.060
---------- MLA ----------
Oña, O., Bazterra, V.E., Caputo, M.C., Ferraro, M.B., Fuentealba, P., Facelli, J.C. "Modified genetic algorithms to model atomic cluster structures: CuSi clusters" . Journal of Molecular Structure: THEOCHEM, vol. 681, no. 1-3, 2004, pp. 149-155.
http://dx.doi.org/10.1016/j.theochem.2004.04.060
---------- VANCOUVER ----------
Oña, O., Bazterra, V.E., Caputo, M.C., Ferraro, M.B., Fuentealba, P., Facelli, J.C. Modified genetic algorithms to model atomic cluster structures: CuSi clusters. J. Mol. Struct. THEOCHEM. 2004;681(1-3):149-155.
http://dx.doi.org/10.1016/j.theochem.2004.04.060