Surface models for ?-Al2O3 from molecular dynamics simulations
Por:
Alvarez L.J., Sanz J.F., Capitán M.J., Centeno M.A., Odriozola J.A.
Publicada:
1 ene 1993
Resumen:
Molecular dynamics simulations for ?-Al2O3 and La3+-doped ?-Al2O3 crystals have been performed. From bulk simulations a description of the crystal-terminating layers in both doped and pure alumina solids is reported. The molecular dynamics simulations allow us to describe systematically for the first time the surface of the ?-Al2O3 crystal, taking into account the actual stoichiometry of the solid. This description results in a model in which the number of different surface sites is increased with respect to the previously reported models. The number of different surface sites may account for the IR spectra of hydroxy groups adsorbed on ?-Al2O3.
Filiaciones:
Dirección General de Servicios de Cómputo Académico, Universidad Nacional Autónoma de México, Ciudad Universitaria, México D.F. 04510, Mexico
Departamento de Química Física, Facultad de Química, Universidad de Sevilla, E-41012 Sevilla, Spain
Departamento de Química Inorgánica, Instituto de Ciencia de Materiales de Sevilla, Universidad de Sevilla-CSIC, E-41012 Sevilla, Spain
|