Effects of structural distortion on the optoelectronic properties and reactivity of fullerenes: a DFT study

Detalhes bibliográficos
Autor(a) principal: Cachaneski-Lopes, Joao P. [UNESP]
Data de Publicação: 2021
Outros Autores: Batagin-Neto, Augusto [UNESP]
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://dx.doi.org/10.1007/s40097-021-00408-7
http://hdl.handle.net/11449/210386
Resumo: Fullerene is a compound made up solely of carbon atoms structured in the form of cages with high symmetry. These compounds present a variety of applications, mainly due to their unique mechanical and electronic properties. In general, there is a relative scarcity of studies on the effect of mechanical deformations on the electronic properties of fullerenes, although some studies suggest the plausibility of such structural changes in specific situations. In the present report, density functional theory-based calculations were employed to evaluate the effects of structural deformations in the electronic, optical and reactivity properties of C-60 and PCBM. The results evidence the existence of distinct regimes of the structural changes, which influence the intrinsic properties of these compounds in a distinct manner. In particular, it was observed that the compression/stretching of the structures can lead to the narrowing of the electronic gaps, enhanced optical absorption, decreased mobility of the holes, and changes in local reactivities. This information can help the interpretation of electronic processes and specific reactions of single molecules subjected to high pressures. Graphic abstract
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spelling Effects of structural distortion on the optoelectronic properties and reactivity of fullerenes: a DFT studyFullereneOpto-electronic propertiesLocal reactivitiesStructural deformationDensity functional theoryMolecular modelingFullerene is a compound made up solely of carbon atoms structured in the form of cages with high symmetry. These compounds present a variety of applications, mainly due to their unique mechanical and electronic properties. In general, there is a relative scarcity of studies on the effect of mechanical deformations on the electronic properties of fullerenes, although some studies suggest the plausibility of such structural changes in specific situations. In the present report, density functional theory-based calculations were employed to evaluate the effects of structural deformations in the electronic, optical and reactivity properties of C-60 and PCBM. The results evidence the existence of distinct regimes of the structural changes, which influence the intrinsic properties of these compounds in a distinct manner. In particular, it was observed that the compression/stretching of the structures can lead to the narrowing of the electronic gaps, enhanced optical absorption, decreased mobility of the holes, and changes in local reactivities. This information can help the interpretation of electronic processes and specific reactions of single molecules subjected to high pressures. Graphic abstractConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Sao Paulo State Univ UNESP, Sch Sci, POSMAT, BR-17033360 Bauru, SP, BrazilSao Paulo State Univ UNESP, Campus Itapeva, BR-18409010 Itapeva, SP, BrazilSao Paulo State Univ UNESP, Sch Sci, POSMAT, BR-17033360 Bauru, SP, BrazilSao Paulo State Univ UNESP, Campus Itapeva, BR-18409010 Itapeva, SP, BrazilCNPq: 448310/2014-7CNPq: 420449/2018-3SpringerUniversidade Estadual Paulista (Unesp)Cachaneski-Lopes, Joao P. [UNESP]Batagin-Neto, Augusto [UNESP]2021-06-25T15:06:50Z2021-06-25T15:06:50Z2021-06-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article17http://dx.doi.org/10.1007/s40097-021-00408-7Journal Of Nanostructure In Chemistry. Heidelberg: Springer Heidelberg, 17 p., 2021.2008-9244http://hdl.handle.net/11449/21038610.1007/s40097-021-00408-7WOS:000656790800001Web of Sciencereponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengJournal Of Nanostructure In Chemistryinfo:eu-repo/semantics/openAccess2021-10-23T20:17:28Zoai:repositorio.unesp.br:11449/210386Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T21:33:04.250403Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv Effects of structural distortion on the optoelectronic properties and reactivity of fullerenes: a DFT study
title Effects of structural distortion on the optoelectronic properties and reactivity of fullerenes: a DFT study
spellingShingle Effects of structural distortion on the optoelectronic properties and reactivity of fullerenes: a DFT study
Cachaneski-Lopes, Joao P. [UNESP]
Fullerene
Opto-electronic properties
Local reactivities
Structural deformation
Density functional theory
Molecular modeling
title_short Effects of structural distortion on the optoelectronic properties and reactivity of fullerenes: a DFT study
title_full Effects of structural distortion on the optoelectronic properties and reactivity of fullerenes: a DFT study
title_fullStr Effects of structural distortion on the optoelectronic properties and reactivity of fullerenes: a DFT study
title_full_unstemmed Effects of structural distortion on the optoelectronic properties and reactivity of fullerenes: a DFT study
title_sort Effects of structural distortion on the optoelectronic properties and reactivity of fullerenes: a DFT study
author Cachaneski-Lopes, Joao P. [UNESP]
author_facet Cachaneski-Lopes, Joao P. [UNESP]
Batagin-Neto, Augusto [UNESP]
author_role author
author2 Batagin-Neto, Augusto [UNESP]
author2_role author
dc.contributor.none.fl_str_mv Universidade Estadual Paulista (Unesp)
dc.contributor.author.fl_str_mv Cachaneski-Lopes, Joao P. [UNESP]
Batagin-Neto, Augusto [UNESP]
dc.subject.por.fl_str_mv Fullerene
Opto-electronic properties
Local reactivities
Structural deformation
Density functional theory
Molecular modeling
topic Fullerene
Opto-electronic properties
Local reactivities
Structural deformation
Density functional theory
Molecular modeling
description Fullerene is a compound made up solely of carbon atoms structured in the form of cages with high symmetry. These compounds present a variety of applications, mainly due to their unique mechanical and electronic properties. In general, there is a relative scarcity of studies on the effect of mechanical deformations on the electronic properties of fullerenes, although some studies suggest the plausibility of such structural changes in specific situations. In the present report, density functional theory-based calculations were employed to evaluate the effects of structural deformations in the electronic, optical and reactivity properties of C-60 and PCBM. The results evidence the existence of distinct regimes of the structural changes, which influence the intrinsic properties of these compounds in a distinct manner. In particular, it was observed that the compression/stretching of the structures can lead to the narrowing of the electronic gaps, enhanced optical absorption, decreased mobility of the holes, and changes in local reactivities. This information can help the interpretation of electronic processes and specific reactions of single molecules subjected to high pressures. Graphic abstract
publishDate 2021
dc.date.none.fl_str_mv 2021-06-25T15:06:50Z
2021-06-25T15:06:50Z
2021-06-01
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://dx.doi.org/10.1007/s40097-021-00408-7
Journal Of Nanostructure In Chemistry. Heidelberg: Springer Heidelberg, 17 p., 2021.
2008-9244
http://hdl.handle.net/11449/210386
10.1007/s40097-021-00408-7
WOS:000656790800001
url http://dx.doi.org/10.1007/s40097-021-00408-7
http://hdl.handle.net/11449/210386
identifier_str_mv Journal Of Nanostructure In Chemistry. Heidelberg: Springer Heidelberg, 17 p., 2021.
2008-9244
10.1007/s40097-021-00408-7
WOS:000656790800001
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Journal Of Nanostructure In Chemistry
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 17
dc.publisher.none.fl_str_mv Springer
publisher.none.fl_str_mv Springer
dc.source.none.fl_str_mv Web of Science
reponame:Repositório Institucional da UNESP
instname:Universidade Estadual Paulista (UNESP)
instacron:UNESP
instname_str Universidade Estadual Paulista (UNESP)
instacron_str UNESP
institution UNESP
reponame_str Repositório Institucional da UNESP
collection Repositório Institucional da UNESP
repository.name.fl_str_mv Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)
repository.mail.fl_str_mv
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