Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns

Mostrar todas las versiones(2)

A theoretical study of two series of small clusters, Si 3O n-and Si 6O n -(n=1-6), has been carried out. The minimum energy structures were produced adding an electron to neutral species followed by relaxation at the B3LYP-6-311G(2d) level. The vertical ionization energies (VIEs) were computed using...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Oña, Ofelia Beatriz, Caputo, María Cristina, Ferraro, Marta Beatriz
Publicado: 2009
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v5_n9_p2265_Tiznado
http://hdl.handle.net/20.500.12110/paper_15499618_v5_n9_p2265_Tiznado
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_15499618_v5_n9_p2265_Tiznado
record_format dspace
spelling paper:paper_15499618_v5_n9_p2265_Tiznado2025-07-30T18:57:08Z Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns Oña, Ofelia Beatriz Caputo, María Cristina Ferraro, Marta Beatriz A theoretical study of two series of small clusters, Si 3O n-and Si 6O n -(n=1-6), has been carried out. The minimum energy structures were produced adding an electron to neutral species followed by relaxation at the B3LYP-6-311G(2d) level. The vertical ionization energies (VIEs) were computed using the electron propagator theory (EPT) in two approximations, Unrestricted Outer Valence Green Functions (UOVGF) and partial third-order approximation (P3). In the series Si 3O n -the theoretical VIEs of the minimum energy structures agree well with experimental data. For the second series there are not experimental VIEs, and the theoretical results are predictions. The performance of EPT methodologies in conjunction with all-electron or pseudopotentials (PP) calculations is analyzed. The conjunction of P3 and PP approximation proves to be the most efficient and economical methodology to calculate the VIEs of small anionic silicon oxide clusters. In the series Si 6O n -different channels of fragmentation have been calculated. The results suggest that the fragments do not have drastic geometric changes and the anionic fragment corresponds to the atoms where the spin density of the initial large cluster is localized. The Fukui function calculated over selected optimized fragments predicts adequately the interaction between them to form large stable clusters. © 2009 American Chemical Society. Fil:Oña, O.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Caputo, M.C. 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_15499618_v5_n9_p2265_Tiznado http://hdl.handle.net/20.500.12110/paper_15499618_v5_n9_p2265_Tiznado
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description A theoretical study of two series of small clusters, Si 3O n-and Si 6O n -(n=1-6), has been carried out. The minimum energy structures were produced adding an electron to neutral species followed by relaxation at the B3LYP-6-311G(2d) level. The vertical ionization energies (VIEs) were computed using the electron propagator theory (EPT) in two approximations, Unrestricted Outer Valence Green Functions (UOVGF) and partial third-order approximation (P3). In the series Si 3O n -the theoretical VIEs of the minimum energy structures agree well with experimental data. For the second series there are not experimental VIEs, and the theoretical results are predictions. The performance of EPT methodologies in conjunction with all-electron or pseudopotentials (PP) calculations is analyzed. The conjunction of P3 and PP approximation proves to be the most efficient and economical methodology to calculate the VIEs of small anionic silicon oxide clusters. In the series Si 6O n -different channels of fragmentation have been calculated. The results suggest that the fragments do not have drastic geometric changes and the anionic fragment corresponds to the atoms where the spin density of the initial large cluster is localized. The Fukui function calculated over selected optimized fragments predicts adequately the interaction between them to form large stable clusters. © 2009 American Chemical Society.
author Oña, Ofelia Beatriz
Caputo, María Cristina
Ferraro, Marta Beatriz
spellingShingle Oña, Ofelia Beatriz
Caputo, María Cristina
Ferraro, Marta Beatriz
Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns
author_facet Oña, Ofelia Beatriz
Caputo, María Cristina
Ferraro, Marta Beatriz
author_sort Oña, Ofelia Beatriz
title Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns
title_short Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns
title_full Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns
title_fullStr Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns
title_full_unstemmed Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns
title_sort theoretical study of the structure and electronic properties of si 3o n -and si 6o n -(n=1-6) clusters. fragmentation and formation patterns
publishDate 2009
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v5_n9_p2265_Tiznado
http://hdl.handle.net/20.500.12110/paper_15499618_v5_n9_p2265_Tiznado
work_keys_str_mv AT onaofeliabeatriz theoreticalstudyofthestructureandelectronicpropertiesofsi3onandsi6onn16clustersfragmentationandformationpatterns
AT caputomariacristina theoreticalstudyofthestructureandelectronicpropertiesofsi3onandsi6onn16clustersfragmentationandformationpatterns
AT ferraromartabeatriz theoreticalstudyofthestructureandelectronicpropertiesofsi3onandsi6onn16clustersfragmentationandformationpatterns
_version_ 1840327361855225856

Ejemplares similares