Effects of structural distortion on the optoelectronic properties and reactivity of fullerenes: a DFT study
Autor(a) principal: | |
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Data de Publicação: | 2021 |
Outros Autores: | |
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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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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1808129334080176128 |