Defects in nanocrystalline SnO$\mathsf{_{2}}$ studied by Tight Binding

In this work we present a study of the properties of defective nanostructures. The material chosen to this purpose, i.e. SnO₂, has practical applications and many of them rely on the spontaneous formation of vacancies. Therefore, crystalline grains with shape and size comparable to the experimental ones have been considered. According to the bulk properties, the grains lattice has the rutile structure and may also include vacancy defects. The calculations describe the effects of the structural grain parameters, i.e. size and shape, as well as of the defect type, on the grain cohesion and are based on a Tight Binding method. The comparison with Density Functional calculations, also carried out in the course of this study, illustrates the limits of both methods when used for these complex structures.Received: 7 October 2004, Published online: 23 December 2004PACS: 61.46. + w Nanoscale materials: clusters, nanoparticles and nanocrystals - 31.10. + z Theory of electronic structure, electronic transitions and chemical bonding - 31.15.Ew Density functional theory