Spectroscopic analysis of C80 doping with group III and group V elements using semiempirical PM3 molecular modelling technique

Detalhes bibliográficos
Autor(a) principal: Ibrahim,Medhat
Data de Publicação: 2008
Outros Autores: ElHaes,Hanan, Hameed,Ali Jameel, Essa,Ali Hashem
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Eclética Química
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-46702008000100003
Resumo: Semiempirical calculations at the level of PM3 of theory were carried out to study the structural and electronic properties of C80 and some of its doped derivatives with the elements of group III and V at the level of PM3 of theory. We have selected these elements to be substituted in the fullerene-C80 cage in order to show the effect of such structural change on the electronic properties of the molecules studied. The theoretical IR spectra, some of physical and chemical properties of the molecules studied are obtained and discussed.
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spelling Spectroscopic analysis of C80 doping with group III and group V elements using semiempirical PM3 molecular modelling techniquehetrofullereneC80final heat of formationvibrational spectrumSemiempirical calculations at the level of PM3 of theory were carried out to study the structural and electronic properties of C80 and some of its doped derivatives with the elements of group III and V at the level of PM3 of theory. We have selected these elements to be substituted in the fullerene-C80 cage in order to show the effect of such structural change on the electronic properties of the molecules studied. The theoretical IR spectra, some of physical and chemical properties of the molecules studied are obtained and discussed.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=S0100-46702008000100003Eclética Química v.33 n.1 2008reponame:Eclética Químicainstname:Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP)instacron:UNESP10.1590/S0100-46702008000100003info:eu-repo/semantics/openAccessIbrahim,MedhatElHaes,HananHameed,Ali JameelEssa,Ali Hashemeng2008-05-21T00:00:00Zoai:scielo:S0100-46702008000100003Revistahttp://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:2008-05-21T00:00Eclética Química - Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP)false
dc.title.none.fl_str_mv Spectroscopic analysis of C80 doping with group III and group V elements using semiempirical PM3 molecular modelling technique
title Spectroscopic analysis of C80 doping with group III and group V elements using semiempirical PM3 molecular modelling technique
spellingShingle Spectroscopic analysis of C80 doping with group III and group V elements using semiempirical PM3 molecular modelling technique
Ibrahim,Medhat
hetrofullerene
C80
final heat of formation
vibrational spectrum
title_short Spectroscopic analysis of C80 doping with group III and group V elements using semiempirical PM3 molecular modelling technique
title_full Spectroscopic analysis of C80 doping with group III and group V elements using semiempirical PM3 molecular modelling technique
title_fullStr Spectroscopic analysis of C80 doping with group III and group V elements using semiempirical PM3 molecular modelling technique
title_full_unstemmed Spectroscopic analysis of C80 doping with group III and group V elements using semiempirical PM3 molecular modelling technique
title_sort Spectroscopic analysis of C80 doping with group III and group V elements using semiempirical PM3 molecular modelling technique
author Ibrahim,Medhat
author_facet Ibrahim,Medhat
ElHaes,Hanan
Hameed,Ali Jameel
Essa,Ali Hashem
author_role author
author2 ElHaes,Hanan
Hameed,Ali Jameel
Essa,Ali Hashem
author2_role author
author
author
dc.contributor.author.fl_str_mv Ibrahim,Medhat
ElHaes,Hanan
Hameed,Ali Jameel
Essa,Ali Hashem
dc.subject.por.fl_str_mv hetrofullerene
C80
final heat of formation
vibrational spectrum
topic hetrofullerene
C80
final heat of formation
vibrational spectrum
description Semiempirical calculations at the level of PM3 of theory were carried out to study the structural and electronic properties of C80 and some of its doped derivatives with the elements of group III and V at the level of PM3 of theory. We have selected these elements to be substituted in the fullerene-C80 cage in order to show the effect of such structural change on the electronic properties of the molecules studied. The theoretical IR spectra, some of physical and chemical properties of the molecules studied are obtained and discussed.
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=S0100-46702008000100003
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-46702008000100003
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0100-46702008000100003
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.1 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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