Theoretical analysis of the interaction of CO, CO2, and NH3 with ZnO
| Autor: | João B. L. Martins, Carlton A. Taft, Julio R. Sambrano, Elson Longo, Luis Antonio da Silva Vasconcellos |
|---|---|
| Přispěvatelé: | Universidade de Brasília (UnB), Universidade Estadual Paulista (Unesp), Universidade Federal de São Carlos (UFSCar), Centro Brasileiro de Pesquisas Físicas (CBPF) |
| Jazyk: | angličtina |
| Rok vydání: | 2004 |
| Předmět: |
Chemistry
Ab initio zinc oxide interaction General Chemistry Interaction energy Small molecule lcsh:Chemistry Condensed Matter::Materials Science lcsh:QD1-999 Chemical physics Computational chemistry Density of states Cluster (physics) Molecule theoretical methods Physics::Chemical Physics Mulliken population analysis QD1-999 Basis set |
| Zdroj: | Química Nova, Vol 27, Iss 1, Pp 10-16 (2004) SciELO Repositório Institucional da UNESP Universidade Estadual Paulista (UNESP) instacron:UNESP Química Nova v.27 n.1 2004 Química Nova Sociedade Brasileira de Química (SBQ) instacron:SBQ |
| ISSN: | 1678-7064 0100-4042 |
| Popis: | Submitted by Guilherme Lemeszenski (guilherme@nead.unesp.br) on 2013-08-22T18:48:31Z No. of bitstreams: 1 S0100-40422004000100003.pdf: 410598 bytes, checksum: 7e1cbba10545aa4dec78dd9b7a4f4a3a (MD5) Made available in DSpace on 2013-08-22T18:48:31Z (GMT). No. of bitstreams: 1 S0100-40422004000100003.pdf: 410598 bytes, checksum: 7e1cbba10545aa4dec78dd9b7a4f4a3a (MD5) Previous issue date: 2004-02-01 Made available in DSpace on 2013-09-30T19:38:29Z (GMT). No. of bitstreams: 2 S0100-40422004000100003.pdf: 410598 bytes, checksum: 7e1cbba10545aa4dec78dd9b7a4f4a3a (MD5) S0100-40422004000100003.pdf.txt: 35308 bytes, checksum: c3ea40ed9e95be2e738e0d332c2e1086 (MD5) Previous issue date: 2004-02-01 Submitted by Vitor Silverio Rodrigues (vitorsrodrigues@reitoria.unesp.br) on 2014-05-20T15:10:19Z No. of bitstreams: 2 S0100-40422004000100003.pdf: 410598 bytes, checksum: 7e1cbba10545aa4dec78dd9b7a4f4a3a (MD5) S0100-40422004000100003.pdf.txt: 35308 bytes, checksum: c3ea40ed9e95be2e738e0d332c2e1086 (MD5) Made available in DSpace on 2014-05-20T15:10:19Z (GMT). No. of bitstreams: 2 S0100-40422004000100003.pdf: 410598 bytes, checksum: 7e1cbba10545aa4dec78dd9b7a4f4a3a (MD5) S0100-40422004000100003.pdf.txt: 35308 bytes, checksum: c3ea40ed9e95be2e738e0d332c2e1086 (MD5) Previous issue date: 2004-02-01 Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) 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). Universidade de Brasília (UnB) Instituto de Química Universidade Estadual Paulista Faculdade de Ciências Departamento de Matemática Universidade Federal de São Carlos (UFSCar) Departamento de Química Centro Brasileiro de Pesquisas Físicas Departamento de Matéria Condensada e Física Estatística Universidade Estadual Paulista Faculdade de Ciências Departamento de Matemática |
| Databáze: | OpenAIRE |
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