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González, S.I.; Oña, O.B.; Ferraro, M.B.; Facelli, J.C. "Structure and electronic properties of lithium-silicon clusters" (2013) Computational and Theoretical Chemistry. 1024:61-68
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Abstract:

This paper reports results of global searches of the most stable structures of silicon-lithium clusters for the series Si. nLi ( n= 2-12) using parallel Genetic Algorithms (GA). For this study we have used our MGAC software directly coupled with DFT energy calculations (MGAC/CPMD). The paper reports the stable geometries, binding energies, HOMO-LUMO gap, and electronic properties at the PBE/6-311G(2d) level of theory. Global searches did not find any endohedral Si. nLi structures, which we find as local minima with energies much higher than most of the stable Si-Li clusters found by MGAC/CPMDGenetic. © 2013 Elsevier B.V.

Registro:

Documento: Artículo
Título:Structure and electronic properties of lithium-silicon clusters
Autor:González, S.I.; Oña, O.B.; Ferraro, M.B.; Facelli, J.C.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and IFIBA, CONICET, Argentina
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata, CCT La Plata, CONICET, Sucursal 4, CC 16, 1900 La Plata, 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
Palabras clave:Endohedral Lithiation; Genetic Algorithms; Lithium-Silicon Clusters
Año:2013
Volumen:1024
Página de inicio:61
Página de fin:68
DOI: http://dx.doi.org/10.1016/j.comptc.2013.09.019
Título revista:Computational and Theoretical Chemistry
Título revista abreviado:Comput. Theor. Chem.
ISSN:2210271X
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_2210271X_v1024_n_p61_Gonzalez

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Citas:

---------- APA ----------
González, S.I., Oña, O.B., Ferraro, M.B. & Facelli, J.C. (2013) . Structure and electronic properties of lithium-silicon clusters. Computational and Theoretical Chemistry, 1024, 61-68.
http://dx.doi.org/10.1016/j.comptc.2013.09.019
---------- CHICAGO ----------
González, S.I., Oña, O.B., Ferraro, M.B., Facelli, J.C. "Structure and electronic properties of lithium-silicon clusters" . Computational and Theoretical Chemistry 1024 (2013) : 61-68.
http://dx.doi.org/10.1016/j.comptc.2013.09.019
---------- MLA ----------
González, S.I., Oña, O.B., Ferraro, M.B., Facelli, J.C. "Structure and electronic properties of lithium-silicon clusters" . Computational and Theoretical Chemistry, vol. 1024, 2013, pp. 61-68.
http://dx.doi.org/10.1016/j.comptc.2013.09.019
---------- VANCOUVER ----------
González, S.I., Oña, O.B., Ferraro, M.B., Facelli, J.C. Structure and electronic properties of lithium-silicon clusters. Comput. Theor. Chem. 2013;1024:61-68.
http://dx.doi.org/10.1016/j.comptc.2013.09.019