Abstract:
The characterisation and prediction of the structures of metal silicon clusters is important for nanotechnology research because these clusters can be used as building blocks for nanodevices, integrated circuits and solar cells. Several authors have postulated that there is a transition between exo and endo absorption of Cu in Sin clusters and showed that, for n larger than 9, it is possible to find endohedral clusters. Unfortunately, no global searches have confirmed this observation, which is based on local optimisations of plausible structures. Here, we use parallel genetic algorithms (GAs), as implemented in our modified genetic algorithms (MGAC) software, directly coupled with density functional theory energy calculations to show that the global search of CuSin cluster structures does not find endohedral clusters for n8 but finds them for n10. © 2011 Taylor & Francis.
Registro:
Documento: |
Artículo
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Título: | Transition from exo to endo Cu absorption in CuSin clusters: A genetic algorithms density functional theory study |
Autor: | Oña, O.B.; Ferraro, M.B.; Facelli, J.C. |
Filiación: | Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina Department of Biomedical Informatics, University of Utah, 155 South 1452 East, Salt Lake City, UT, United States Center for High Performance Computing, University of Utah, 155 South 1452 East, Salt Lake City, UT, United States
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Palabras clave: | copper-silicon clusters; genetic algorithms; global optimisation; Density functional theory; Genetic algorithms; Global optimization; Structural optimization; Density functional theory studies; Endohedral clusters; Energy calculation; Global optimisation; Modified genetic algorithms; Nanotechnology research; Parallel genetic algorithms; Silicon clusters; Clustering algorithms |
Año: | 2011
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Volumen: | 37
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Número: | 8
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Página de inicio: | 678
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Página de fin: | 688
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DOI: |
http://dx.doi.org/10.1080/08927020903583830 |
Título revista: | Molecular Simulation
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Título revista abreviado: | Mol Simul
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ISSN: | 08927022
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CODEN: | MOSIE
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_08927022_v37_n8_p678_Ona |
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Citas:
---------- APA ----------
Oña, O.B., Ferraro, M.B. & Facelli, J.C.
(2011)
. Transition from exo to endo Cu absorption in CuSin clusters: A genetic algorithms density functional theory study. Molecular Simulation, 37(8), 678-688.
http://dx.doi.org/10.1080/08927020903583830---------- CHICAGO ----------
Oña, O.B., Ferraro, M.B., Facelli, J.C.
"Transition from exo to endo Cu absorption in CuSin clusters: A genetic algorithms density functional theory study"
. Molecular Simulation 37, no. 8
(2011) : 678-688.
http://dx.doi.org/10.1080/08927020903583830---------- MLA ----------
Oña, O.B., Ferraro, M.B., Facelli, J.C.
"Transition from exo to endo Cu absorption in CuSin clusters: A genetic algorithms density functional theory study"
. Molecular Simulation, vol. 37, no. 8, 2011, pp. 678-688.
http://dx.doi.org/10.1080/08927020903583830---------- VANCOUVER ----------
Oña, O.B., Ferraro, M.B., Facelli, J.C. Transition from exo to endo Cu absorption in CuSin clusters: A genetic algorithms density functional theory study. Mol Simul. 2011;37(8):678-688.
http://dx.doi.org/10.1080/08927020903583830