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Oña, O.; Bazterra, V.E.; Caputo, M.C.; Facelli, J.C.; Fuentealba, P.; Ferraro, M.B. "Modified genetic algorithms to model cluster structures in medium-sized silicon clusters: Si18 - Si60" (2006) Physical Review A - Atomic, Molecular, and Optical Physics. 73(5)
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Abstract:

This paper presents the results obtained using a genetic algorithm (GA) to search for stable structures of medium-size silicon clusters. This is the third report in which a GA coupled with the MSINDO semiempirical molecular orbital program is used to find stable atomic cluster structures. The structures selected by the GA-MSINDO method were further optimized using the density functional theory (DFT). This combination of GA-MSINDO global optimization followed by DFT local optimization proves to be very effective for searching the structures of medium-size Si clusters. For most of the clusters studied here we report different structures with significant lower energy than those previously found using limited search approaches on common structural motifs. This demonstrates the need for global optimization schemes when searching for stable structures of medium-size silicon clusters. © 2006 The American Physical Society.

Registro:

Documento: Artículo
Título:Modified genetic algorithms to model cluster structures in medium-sized silicon clusters: Si18 - Si60
Autor:Oña, O.; Bazterra, V.E.; Caputo, M.C.; Facelli, J.C.; Fuentealba, P.; Ferraro, M.B.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I (1428), Buenos Aires, Argentina
Center for High Performance Computing, University of Utah, 155 South 1452 East, Salt Lake City, UT 84112-0190, United States
Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago 1, Chile
Palabras clave:Crystal atomic structure; Genetic algorithms; Global optimization; Probability density function; Atomic cluster structures; Medium-sized silicon clusters; Silicon clusters; Structural motifs; Semiconducting silicon
Año:2006
Volumen:73
Número:5
DOI: http://dx.doi.org/10.1103/PhysRevA.73.053203
Título revista:Physical Review A - Atomic, Molecular, and Optical Physics
Título revista abreviado:Phys Rev A
ISSN:10502947
CODEN:PLRAA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10502947_v73_n5_p_Ona

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Citas:

---------- APA ----------
Oña, O., Bazterra, V.E., Caputo, M.C., Facelli, J.C., Fuentealba, P. & Ferraro, M.B. (2006) . Modified genetic algorithms to model cluster structures in medium-sized silicon clusters: Si18 - Si60. Physical Review A - Atomic, Molecular, and Optical Physics, 73(5).
http://dx.doi.org/10.1103/PhysRevA.73.053203
---------- CHICAGO ----------
Oña, O., Bazterra, V.E., Caputo, M.C., Facelli, J.C., Fuentealba, P., Ferraro, M.B. "Modified genetic algorithms to model cluster structures in medium-sized silicon clusters: Si18 - Si60" . Physical Review A - Atomic, Molecular, and Optical Physics 73, no. 5 (2006).
http://dx.doi.org/10.1103/PhysRevA.73.053203
---------- MLA ----------
Oña, O., Bazterra, V.E., Caputo, M.C., Facelli, J.C., Fuentealba, P., Ferraro, M.B. "Modified genetic algorithms to model cluster structures in medium-sized silicon clusters: Si18 - Si60" . Physical Review A - Atomic, Molecular, and Optical Physics, vol. 73, no. 5, 2006.
http://dx.doi.org/10.1103/PhysRevA.73.053203
---------- VANCOUVER ----------
Oña, O., Bazterra, V.E., Caputo, M.C., Facelli, J.C., Fuentealba, P., Ferraro, M.B. Modified genetic algorithms to model cluster structures in medium-sized silicon clusters: Si18 - Si60. Phys Rev A. 2006;73(5).
http://dx.doi.org/10.1103/PhysRevA.73.053203