Spectroscopic analysis of C80 doping with group III and group V elements using semiempirical PM3 molecular modelling technique
Autor(a) principal: | |
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Data de Publicação: | 2008 |
Outros Autores: | , , |
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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Eclética Química |
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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 |
_version_ |
1754734618133659648 |