Abstract:
The characterization and prediction of the structures of metal silicon clusters is important for nanotechnology research because these clusters can be used as building blocks for nano devices, integrated circuits and solar cells. Several authors [1-3] have postulated that there is a transition between exo to endo absorption of Cu in Sinclusters and showed that for n larger than 9 it is possible to find endohedral clusters. Unfortunately, no global searchers have confirmed this observation based on plausible structures. Here we use our parallel Genetic Algorithms (GA), [4,5] as implemented in our MGAC software, [6-8] directly coupled with DFT energy calculations to show that the global search of SinCu cluster structures does not find endohedral clusters for n < 8 and finds them for n = 10.
Registro:
| Documento: |
Conferencia
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| Título: | Transition from exo to endo Cu absorption in SinCu clusters: A genetic algorithms Density Functional Theory (DFT) study |
| Autor: | Oña, O.B.; Ferraro, M.B.; Facelli, J.C. |
| Ciudad: | Houston, TX |
| Filiación: | Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Argentina
Department of Biomedical Informatics, University of Utah, 155 South 1452 East Rm 405, Salt Lake City, UT 84112-0190, United States
Center for High Performance Computing, University of Utah, 155 South 1452 East Rm 405, Salt Lake City, UT 84112-0190, United States
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| Palabras clave: | Copper-silicon clusters; Genetic algorithms; Global optimization; Building blockes; Cluster structure; Endohedral clusters; Energy calculation; Global search; Metal silicon; Nano device; Nanotechnology research; Parallel genetic algorithms; Silicon clusters; Absorption; Biofuels; Coatings; Density functional theory; Fluidics; Genetic algorithms; Global optimization; Nanotechnology; Optimization; Renewable energy resources; Silicon; Clustering algorithms |
| Año: | 2009
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| Volumen: | 3
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| Página de inicio: | 324
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| Página de fin: | 327
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| Título revista: | Nanotechnology 2009: Biofuels, Renewable Energy, Coatings, Fluidics and Compact Modeling - 2009 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2009
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| Título revista abreviado: | Tech. Proc. NSTI Nanotechnology Conf. Expo, NSTI-Nanotech
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| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_97814398_v3_n_p324_Ona |
Referencias:
- Xiao, C., Hagelberg, F., Lester Jr., W.A., (2002) Phys. Rev. B, 66, p. 075425
- Zdetsis, A.D., (2007) Phys. Rev. B, 75, p. 08549
- Hossain, D., Pittman Jr., C.U., Gwaltney, S.R., (2008) Chem. Phys. Lett., 451, p. 93
- Luque, G., Alba, E., Dorronsoro, B., (2005) Parallel Genetic Algorithms in Parallel Metaheuristics, pp. 105-125. , E. Alba ed., John Wiley & Son
- Cantu-Paz, E., (2000) Efficient and Accurate Parallel Genetic Algorithms, , Springer, Berlin
- Bazterra, V.E., Ferraro, M.B., Facelli, J.C., (2002) J. Chem. Phys., 116, p. 5984
- Bazterra, V.E., Cuma, M., Ferraro, M.B., Facelli, J.C., (2005) J. Parallel Distributed. Comp., 65, p. 48
- Oña, O., Bazterra, V.E., Caputo, M.C., Ferraro, M.B., Facelli, J.C., Phys. Rev. A, 72, pp. 053205-62005
- Parrinello, M., Andreoni, W., Computer Code CPMD V3.9, , http://www.cpmd.org/
- Goedecker, S., Hutter, J., Teter, M., (1996) Phys. Rev. B, 54, p. 1703
- Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865
- Gruene, P., Fielicke, A., Meijer, G., Janssens, E., Ngan, V.T., Nguyen, M.T., Lievens, P., (2008) Chem. Phys. Chem., 9, p. 703
- Hossain, D., Pittman Jr., C.U., Gwaltney, S.R., (2008) Chem. Phys. Lett., 451, p. 93
- King, R.B., (1991) Z Phys. D, 18, p. 189A4 - Acctron AG; Advanced Energy Consortium; Alliance for NanoHealth; Applied Materials; Bayer MaterialScience
Citas:
---------- APA ----------
Oña, O.B., Ferraro, M.B. & Facelli, J.C.
(2009)
. Transition from exo to endo Cu absorption in SinCu clusters: A genetic algorithms Density Functional Theory (DFT) study. Nanotechnology 2009: Biofuels, Renewable Energy, Coatings, Fluidics and Compact Modeling - 2009 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2009, 3, 324-327.
Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_97814398_v3_n_p324_Ona [ ]
---------- CHICAGO ----------
Oña, O.B., Ferraro, M.B., Facelli, J.C.
"Transition from exo to endo Cu absorption in SinCu clusters: A genetic algorithms Density Functional Theory (DFT) study"
. Nanotechnology 2009: Biofuels, Renewable Energy, Coatings, Fluidics and Compact Modeling - 2009 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2009 3
(2009) : 324-327.
Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_97814398_v3_n_p324_Ona [ ]
---------- MLA ----------
Oña, O.B., Ferraro, M.B., Facelli, J.C.
"Transition from exo to endo Cu absorption in SinCu clusters: A genetic algorithms Density Functional Theory (DFT) study"
. Nanotechnology 2009: Biofuels, Renewable Energy, Coatings, Fluidics and Compact Modeling - 2009 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2009, vol. 3, 2009, pp. 324-327.
Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_97814398_v3_n_p324_Ona [ ]
---------- VANCOUVER ----------
Oña, O.B., Ferraro, M.B., Facelli, J.C. Transition from exo to endo Cu absorption in SinCu clusters: A genetic algorithms Density Functional Theory (DFT) study. Tech. Proc. NSTI Nanotechnology Conf. Expo, NSTI-Nanotech. 2009;3:324-327.
Available from: https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_97814398_v3_n_p324_Ona [ ]
