A quantum mechanical study of the stability of SnO2nanocrystalline grains

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 end, the binding and fragmentation energies of SnO 2 crystalline grains have been evaluated quantum mechanically at the semi-empirical level using the extended Debye–Hückel 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. The main result of this study is that the oxygen content, which depends on the grain structure, has a critical effect on its stability. This finding is supported by calculations for small homonuclear clusters formed by oxygen and tin.