Structure and electronic properties of lithium-silicon clusters
- Autores
- González, Sebastián I.; Oña, Ofelia Beatriz; Ferraro, Marta Beatriz; Facelli, Julio C.
- Año de publicación
- 2013
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- This paper reports results of global searches of the most stable structures of silicon–lithium clusters for the series SinLi (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 SinLi structures, which we find as local minima with energies much higher than most of the stable Si–Li clusters found by MGAC/CPMDGenetic.
Fil: González, Sebastián I.. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Facelli, Julio C.. University of Utah; Estados Unidos - Materia
-
ENDOHEDRAL LITHIATION
GENETIC ALGORITHMS
LITHIUM-SILICON CLUSTERS - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
- Repositorio
.jpg)
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/2360
Ver los metadatos del registro completo
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Structure and electronic properties of lithium-silicon clustersGonzález, Sebastián I.Oña, Ofelia BeatrizFerraro, Marta BeatrizFacelli, Julio C.ENDOHEDRAL LITHIATIONGENETIC ALGORITHMSLITHIUM-SILICON CLUSTERShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1This paper reports results of global searches of the most stable structures of silicon–lithium clusters for the series SinLi (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 SinLi structures, which we find as local minima with energies much higher than most of the stable Si–Li clusters found by MGAC/CPMDGenetic.Fil: González, Sebastián I.. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; ArgentinaFil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaFil: Facelli, Julio C.. University of Utah; Estados UnidosElsevier2013-09-27info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/2360González, Sebastián I.; Oña, Ofelia Beatriz; Ferraro, Marta Beatriz; Facelli, Julio C.; Structure and electronic properties of lithium-silicon clusters; Elsevier; Computational and Theoretical Chemistry; 1024; 27-9-2013; 61-682210-271Xenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S2210271X13004076info:eu-repo/semantics/altIdentifier/doi/10.1016/j.comptc.2013.09.019info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:12:19Zoai:ri.conicet.gov.ar:11336/2360instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:12:19.657CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
| dc.title.none.fl_str_mv |
Structure and electronic properties of lithium-silicon clusters |
| title |
Structure and electronic properties of lithium-silicon clusters |
| spellingShingle |
Structure and electronic properties of lithium-silicon clusters González, Sebastián I. ENDOHEDRAL LITHIATION GENETIC ALGORITHMS LITHIUM-SILICON CLUSTERS |
| title_short |
Structure and electronic properties of lithium-silicon clusters |
| title_full |
Structure and electronic properties of lithium-silicon clusters |
| title_fullStr |
Structure and electronic properties of lithium-silicon clusters |
| title_full_unstemmed |
Structure and electronic properties of lithium-silicon clusters |
| title_sort |
Structure and electronic properties of lithium-silicon clusters |
| dc.creator.none.fl_str_mv |
González, Sebastián I. Oña, Ofelia Beatriz Ferraro, Marta Beatriz Facelli, Julio C. |
| author |
González, Sebastián I. |
| author_facet |
González, Sebastián I. Oña, Ofelia Beatriz Ferraro, Marta Beatriz Facelli, Julio C. |
| author_role |
author |
| author2 |
Oña, Ofelia Beatriz Ferraro, Marta Beatriz Facelli, Julio C. |
| author2_role |
author author author |
| dc.subject.none.fl_str_mv |
ENDOHEDRAL LITHIATION GENETIC ALGORITHMS LITHIUM-SILICON CLUSTERS |
| topic |
ENDOHEDRAL LITHIATION GENETIC ALGORITHMS LITHIUM-SILICON CLUSTERS |
| purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| dc.description.none.fl_txt_mv |
This paper reports results of global searches of the most stable structures of silicon–lithium clusters for the series SinLi (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 SinLi structures, which we find as local minima with energies much higher than most of the stable Si–Li clusters found by MGAC/CPMDGenetic. Fil: González, Sebastián I.. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina Fil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina Fil: Facelli, Julio C.. University of Utah; Estados Unidos |
| description |
This paper reports results of global searches of the most stable structures of silicon–lithium clusters for the series SinLi (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 SinLi structures, which we find as local minima with energies much higher than most of the stable Si–Li clusters found by MGAC/CPMDGenetic. |
| publishDate |
2013 |
| dc.date.none.fl_str_mv |
2013-09-27 |
| dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
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article |
| status_str |
publishedVersion |
| dc.identifier.none.fl_str_mv |
http://hdl.handle.net/11336/2360 González, Sebastián I.; Oña, Ofelia Beatriz; Ferraro, Marta Beatriz; Facelli, Julio C.; Structure and electronic properties of lithium-silicon clusters; Elsevier; Computational and Theoretical Chemistry; 1024; 27-9-2013; 61-68 2210-271X |
| url |
http://hdl.handle.net/11336/2360 |
| identifier_str_mv |
González, Sebastián I.; Oña, Ofelia Beatriz; Ferraro, Marta Beatriz; Facelli, Julio C.; Structure and electronic properties of lithium-silicon clusters; Elsevier; Computational and Theoretical Chemistry; 1024; 27-9-2013; 61-68 2210-271X |
| dc.language.none.fl_str_mv |
eng |
| language |
eng |
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