Effect of triplet encapsulated atoms in [60] fullerenes: a theoretical analysis

Detalhes bibliográficos
Autor(a) principal: Jalbout,A. F.
Data de Publicação: 2008
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Eclética Química
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-46702008000300003
Resumo: The present investigation reports on the interaction of the C/O triplet atoms inside of the [60] fullerene (C60) species with small polar molecules (H²O, CH³OH, HF, NH³) using Density Functional Theory (DFT) calculations. The calculations show that in all the computed cases the encapuslated complexes with the molecules are more stable than without internal atoms.
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spelling Effect of triplet encapsulated atoms in [60] fullerenes: a theoretical analysisFullerenePolar molecule interactionsDensity functional theory (DFT)AbsorptionThe present investigation reports on the interaction of the C/O triplet atoms inside of the [60] fullerene (C60) species with small polar molecules (H²O, CH³OH, HF, NH³) using Density Functional Theory (DFT) calculations. The calculations show that in all the computed cases the encapuslated complexes with the molecules are more stable than without internal atoms.Fundação Editora da Universidade Estadual Paulista Júlio de Mesquita Filho - UNESP2008-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-46702008000300003Eclética Química v.33 n.3 2008reponame:Eclética Químicainstname:Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP)instacron:UNESP10.1590/S0100-46702008000300003info:eu-repo/semantics/openAccessJalbout,A. F.eng2008-10-28T00:00:00Zoai:scielo:S0100-46702008000300003Revistahttp://revista.iq.unesp.br/ojs/index.php/ecletica/PUBhttps://revista.iq.unesp.br/ojs/index.php/ecletica/oaiecletica@ctrlk.com.br||ecletica@iq.unesp.br1678-46181678-4618opendoar:2008-10-28T00:00Eclética Química - Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP)false
dc.title.none.fl_str_mv Effect of triplet encapsulated atoms in [60] fullerenes: a theoretical analysis
title Effect of triplet encapsulated atoms in [60] fullerenes: a theoretical analysis
spellingShingle Effect of triplet encapsulated atoms in [60] fullerenes: a theoretical analysis
Jalbout,A. F.
Fullerene
Polar molecule interactions
Density functional theory (DFT)
Absorption
title_short Effect of triplet encapsulated atoms in [60] fullerenes: a theoretical analysis
title_full Effect of triplet encapsulated atoms in [60] fullerenes: a theoretical analysis
title_fullStr Effect of triplet encapsulated atoms in [60] fullerenes: a theoretical analysis
title_full_unstemmed Effect of triplet encapsulated atoms in [60] fullerenes: a theoretical analysis
title_sort Effect of triplet encapsulated atoms in [60] fullerenes: a theoretical analysis
author Jalbout,A. F.
author_facet Jalbout,A. F.
author_role author
dc.contributor.author.fl_str_mv Jalbout,A. F.
dc.subject.por.fl_str_mv Fullerene
Polar molecule interactions
Density functional theory (DFT)
Absorption
topic Fullerene
Polar molecule interactions
Density functional theory (DFT)
Absorption
description The present investigation reports on the interaction of the C/O triplet atoms inside of the [60] fullerene (C60) species with small polar molecules (H²O, CH³OH, HF, NH³) using Density Functional Theory (DFT) calculations. The calculations show that in all the computed cases the encapuslated complexes with the molecules are more stable than without internal atoms.
publishDate 2008
dc.date.none.fl_str_mv 2008-01-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-46702008000300003
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-46702008000300003
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0100-46702008000300003
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Fundação Editora da Universidade Estadual Paulista Júlio de Mesquita Filho - UNESP
publisher.none.fl_str_mv Fundação Editora da Universidade Estadual Paulista Júlio de Mesquita Filho - UNESP
dc.source.none.fl_str_mv Eclética Química v.33 n.3 2008
reponame:Eclética Química
instname:Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP)
instacron:UNESP
instname_str Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP)
instacron_str UNESP
institution UNESP
reponame_str Eclética Química
collection Eclética Química
repository.name.fl_str_mv Eclética Química - Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP)
repository.mail.fl_str_mv ecletica@ctrlk.com.br||ecletica@iq.unesp.br
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