Análise teórica da interação de CO, CO2 e NH3 com ZnO
Autor(a) principal: | |
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Data de Publicação: | 2004 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | por |
Título da fonte: | Repositório Institucional da UnB |
Texto Completo: | http://repositorio.unb.br/handle/10482/26165 https://dx.doi.org/10.1590/S0100-40422004000100003 |
Resumo: | This paper presents a study of the interaction of small molecules with ZnO surfaces by means of theoretical methods. The AM1 semi-empirical method was used for optimizing the geometric parameters of adsorbed molecules. The optimized AM1 structures were used in the calculations of the ab initio RHF method with the 3-21G* basis set. The interaction of CO, CO2 and NH3 molecules were studied with (ZnO)22 and (ZnO)60 cluster models. We have analyzed the interaction energy, SCF orbital energies, Mulliken charges and the density of states (DOS). |
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Análise teórica da interação de CO, CO2 e NH3 com ZnOTheoretical analysis of the interaction of CO, CO2, and NH3 with ZnOÓxido de ZincoInteraçãoMétodos TeóricosThis paper presents a study of the interaction of small molecules with ZnO surfaces by means of theoretical methods. The AM1 semi-empirical method was used for optimizing the geometric parameters of adsorbed molecules. The optimized AM1 structures were used in the calculations of the ab initio RHF method with the 3-21G* basis set. The interaction of CO, CO2 and NH3 molecules were studied with (ZnO)22 and (ZnO)60 cluster models. We have analyzed the interaction energy, SCF orbital energies, Mulliken charges and the density of states (DOS).Em processamentoSociedade Brasileira de Química2017-12-07T04:39:15Z2017-12-07T04:39:15Z2004info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfQuím. Nova,v.27,n.1,p.10-16,2004http://repositorio.unb.br/handle/10482/26165https://dx.doi.org/10.1590/S0100-40422004000100003porMartins, João B. LSambrano, Júlio R.Vasconcellos, Luis A. S.Longo, ElsonTaft, Carlton A.info:eu-repo/semantics/openAccessreponame:Repositório Institucional da UnBinstname:Universidade de Brasília (UnB)instacron:UNB2024-08-28T19:04:07Zoai:repositorio.unb.br:10482/26165Repositório InstitucionalPUBhttps://repositorio.unb.br/oai/requestrepositorio@unb.bropendoar:2024-08-28T19:04:07Repositório Institucional da UnB - Universidade de Brasília (UnB)false |
dc.title.none.fl_str_mv |
Análise teórica da interação de CO, CO2 e NH3 com ZnO Theoretical analysis of the interaction of CO, CO2, and NH3 with ZnO |
title |
Análise teórica da interação de CO, CO2 e NH3 com ZnO |
spellingShingle |
Análise teórica da interação de CO, CO2 e NH3 com ZnO Martins, João B. L Óxido de Zinco Interação Métodos Teóricos |
title_short |
Análise teórica da interação de CO, CO2 e NH3 com ZnO |
title_full |
Análise teórica da interação de CO, CO2 e NH3 com ZnO |
title_fullStr |
Análise teórica da interação de CO, CO2 e NH3 com ZnO |
title_full_unstemmed |
Análise teórica da interação de CO, CO2 e NH3 com ZnO |
title_sort |
Análise teórica da interação de CO, CO2 e NH3 com ZnO |
author |
Martins, João B. L |
author_facet |
Martins, João B. L Sambrano, Júlio R. Vasconcellos, Luis A. S. Longo, Elson Taft, Carlton A. |
author_role |
author |
author2 |
Sambrano, Júlio R. Vasconcellos, Luis A. S. Longo, Elson Taft, Carlton A. |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Martins, João B. L Sambrano, Júlio R. Vasconcellos, Luis A. S. Longo, Elson Taft, Carlton A. |
dc.subject.por.fl_str_mv |
Óxido de Zinco Interação Métodos Teóricos |
topic |
Óxido de Zinco Interação Métodos Teóricos |
description |
This paper presents a study of the interaction of small molecules with ZnO surfaces by means of theoretical methods. The AM1 semi-empirical method was used for optimizing the geometric parameters of adsorbed molecules. The optimized AM1 structures were used in the calculations of the ab initio RHF method with the 3-21G* basis set. The interaction of CO, CO2 and NH3 molecules were studied with (ZnO)22 and (ZnO)60 cluster models. We have analyzed the interaction energy, SCF orbital energies, Mulliken charges and the density of states (DOS). |
publishDate |
2004 |
dc.date.none.fl_str_mv |
2004 2017-12-07T04:39:15Z 2017-12-07T04:39:15Z |
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 |
Quím. Nova,v.27,n.1,p.10-16,2004 http://repositorio.unb.br/handle/10482/26165 https://dx.doi.org/10.1590/S0100-40422004000100003 |
identifier_str_mv |
Quím. Nova,v.27,n.1,p.10-16,2004 |
url |
http://repositorio.unb.br/handle/10482/26165 https://dx.doi.org/10.1590/S0100-40422004000100003 |
dc.language.iso.fl_str_mv |
por |
language |
por |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
dc.source.none.fl_str_mv |
reponame:Repositório Institucional da UnB instname:Universidade de Brasília (UnB) instacron:UNB |
instname_str |
Universidade de Brasília (UnB) |
instacron_str |
UNB |
institution |
UNB |
reponame_str |
Repositório Institucional da UnB |
collection |
Repositório Institucional da UnB |
repository.name.fl_str_mv |
Repositório Institucional da UnB - Universidade de Brasília (UnB) |
repository.mail.fl_str_mv |
repositorio@unb.br |
_version_ |
1810580690024005632 |