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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todo:paper_00219606_v130_n13_p_Caputo2023-10-03T14:24:15Z Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters Caputo, M.C. Oña, O. Ferraro, M.B. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v130_n13_p_Caputo |
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Universidad de Buenos Aires |
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I-28 |
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R-134 |
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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, M.C. Oña, O. Ferraro, M.B. 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. |
| format |
JOUR |
| author |
Caputo, M.C. Oña, O. Ferraro, M.B. |
| author_facet |
Caputo, M.C. Oña, O. Ferraro, M.B. |
| author_sort |
Caputo, M.C. |
| 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 |
| url |
http://hdl.handle.net/20.500.12110/paper_00219606_v130_n13_p_Caputo |
| work_keys_str_mv |
AT caputomc theoreticalpredictionofatomicandelectronicstructureofneutralsi6omm111clusters AT onao theoreticalpredictionofatomicandelectronicstructureofneutralsi6omm111clusters AT ferraromb theoreticalpredictionofatomicandelectronicstructureofneutralsi6omm111clusters |
| _version_ |
1807322390674276352 |