Synthesis, physicochemical characterization, and preliminary molecular modeling studies of SnO2 nanoparticles

The aim of this work is to provide reliable and accurate experimental and modeling studies for the design and investigation of tin dioxide nanoparticles. SnO2 particles were prepared by following a sol–gel preparative route using tin (IV) alkoxide as the starting compound. The xerogels were thermally treated at 300, 500 and 700 °C, in different gaseous environments (oxygen, air, He). The powders were characterized for phase composition‐crystallinity, specific surface area and surface composition. Computational models of SnO2 were implemented, total energy of the systems was minimized by using COMPASS force field and further lattice parameters were assessed. The conditions adopted in the preparative route played an important role on the physicochemical properties of SnO2 nanoparticles. The size of the crystallites was found to increase with the heating temperature and to depend on the gassing atmosphere adopted during the thermal treatment. Computational and experimental lattice parameters are not appreciably affected by the variables of the synthesis and are in good agreement with structural data for the cassiterite lattice. Overall, the agreement between experimental data and simulation results is satisfactory. Copyright © 2010 John Wiley & Sons, Ltd.