| Full text | |
| Author(s): |
João B. L Martins
[1]
;
Júlio R. Sambrano
[2]
;
Luis A. S. Vasconcellos
[3]
;
Elson Longo
[4]
;
Carlton A. Taft
[5]
Total Authors: 5
|
| Affiliation: | [1] Universidade de Brasília. Instituto de Química
[2] Universidade Estadual Paulista. Faculdade de Ciências. Departamento de Matemática
[3] Universidade Estadual Paulista. Faculdade de Ciências. Departamento de Matemática
[4] Universidade Federal de São Carlos. Departamento de Química
[5] Centro Brasileiro de Pesquisas Físicas. Departamento de Matéria Condensada e Física Estatística
Total Affiliations: 5
|
| Document type: | Journal article |
| Source: | Química Nova; v. 27, n. 1, p. 10-16, 2004-02-00. |
| Abstract | |
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). (AU) | |