Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters

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 furth...

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Autores principales:	Caputo, María Cristina, Oña, Ofelia Beatriz, Ferraro, Marta Beatriz
Publicado:	2009
Materias:	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
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v130_n13_p_Caputo http://hdl.handle.net/20.500.12110/paper_00219606_v130_n13_p_Caputo
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_00219606_v130_n13_p_Caputo
record_format	dspace
spelling	paper:paper_00219606_v130_n13_p_Caputo2023-06-08T14:44:14Z Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters Caputo, María Cristina Oña, Ofelia Beatriz Ferraro, Marta Beatriz 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 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. Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Oña, O. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2009 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v130_n13_p_Caputo http://hdl.handle.net/20.500.12110/paper_00219606_v130_n13_p_Caputo
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	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
spellingShingle	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 Caputo, María Cristina Oña, Ofelia Beatriz Ferraro, Marta Beatriz Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters
topic_facet	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
description	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.
author	Caputo, María Cristina Oña, Ofelia Beatriz Ferraro, Marta Beatriz
author_facet	Caputo, María Cristina Oña, Ofelia Beatriz Ferraro, Marta Beatriz
author_sort	Caputo, María Cristina
title	Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters
title_short	Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters
title_full	Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters
title_fullStr	Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters
title_full_unstemmed	Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters
title_sort	theoretical prediction of atomic and electronic structure of neutral si6 om (m=1-11) clusters
publishDate	2009
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v130_n13_p_Caputo http://hdl.handle.net/20.500.12110/paper_00219606_v130_n13_p_Caputo
work_keys_str_mv	AT caputomariacristina theoreticalpredictionofatomicandelectronicstructureofneutralsi6omm111clusters AT onaofeliabeatriz theoreticalpredictionofatomicandelectronicstructureofneutralsi6omm111clusters AT ferraromartabeatriz theoreticalpredictionofatomicandelectronicstructureofneutralsi6omm111clusters
_version_	1768546429591093248

Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters

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