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Abstract:

In this paper we found the most stable structures of silicon-oxide clusters of Si6 Om (m=1-11) by using the genetic algorithm. In this work the genetic algorithm uses a semiempirical energy function, MSINDO, to find the best cluster structures of Si6 Om (m=1-11). The best structures found were further optimized using the density functional theory. We report the stable geometries, binding energies, lowest unoccupied molecular orbital-highest occupied molecular orbital gap, dissociation energies for the most favorable fragmentation channels and polarizabilities of Si6 Om (m=1-11). For most of the clusters studied here we report structures not previously found using limited search approaches on common structural motifs. © 2009 American Institute of Physics.

Registro:

Documento: Artículo
Título:Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters
Autor:Caputo, M.C.; Oña, O.; Ferraro, M.B.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pab. I (1428) Buenos Aires, Argentina
Palabras clave:Cluster structures; Density functional; Dissociation energies; Energy functions; Fragmentation channels; Highest occupied molecular orbitals; Lowest un-occupied molecular orbitals; Oxide clusters; Polarizabilities; Semi-empirical; Stable structures; Structural motifs; Theoretical predictions; Binding energy; Density functional theory; Electronic structure; Molecular modeling; Molecular orbitals; Crystal atomic structure
Año:2009
Volumen:130
Número:13
DOI: http://dx.doi.org/10.1063/1.3080549
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v130_n13_p_Caputo

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Citas:

---------- APA ----------
Caputo, M.C., Oña, O. & Ferraro, M.B. (2009) . Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters. Journal of Chemical Physics, 130(13).
http://dx.doi.org/10.1063/1.3080549
---------- CHICAGO ----------
Caputo, M.C., Oña, O., Ferraro, M.B. "Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters" . Journal of Chemical Physics 130, no. 13 (2009).
http://dx.doi.org/10.1063/1.3080549
---------- MLA ----------
Caputo, M.C., Oña, O., Ferraro, M.B. "Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters" . Journal of Chemical Physics, vol. 130, no. 13, 2009.
http://dx.doi.org/10.1063/1.3080549
---------- VANCOUVER ----------
Caputo, M.C., Oña, O., Ferraro, M.B. Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters. J Chem Phys. 2009;130(13).
http://dx.doi.org/10.1063/1.3080549