The purpose of this study is to gain insight into the instability which is observed, under operative conditions, in SnO_2 nanocrystalline materials. To this purpose, the binding and fragmentation energies of SnO_2 crystalline grains have been evaluated quantum mechanically at semi-empirical level using the Extended Debye-Hueckel Approximation. The size and shape of the grains, whose lattice has a rutile structure, are variable and a parametric search has been carried out on both quantities. This search indicates that the grain stability has a critical dependence on the grain size and on the oxygen content.
展开▼
