Martins, João B. LSambrano, Julio Ricardo [UNESP]Vasconcellos, Luis Antonio da Silva [UNESP]Longo, Elson [UNESP]Taft, Carlton A.2014-05-202014-05-202004-02-01Química Nova. Sociedade Brasileira de Química, v. 27, n. 1, p. 10-16, 2004.0100-4042http://hdl.handle.net/11449/27586This 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).10-16porzinc oxideinteractiontheoretical methodsArtigo10.1590/S0100-40422004000100003S0100-40422004000100003Acesso abertoS0100-40422004000100003.pdf62841685796170663806174083311678