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This work presents a study of the adsorption properties of defective nanostructures. The calculations have quantum mechanical detail and are based on a semi-empirical Hamiltonian, which is applied to the evaluation of both the electronic structure and of the conductance. The material considered in this study, i.e. SnO2, has a widespread use as gas sensor and oxygen vacancies are known to act as active catalytic sites for the adsorption of small molecules. In the following calculations crystalline SnO2 nanograins, with a size and shape comparable with the experimental ones, have been considered. The grains lattice, which has the rutile structure of the bulk material, includes oxygen vacancies and the adsorbed system is generated by depositing a gaseous molecule, either CO or O2, above an atom on the grain surface. The calculations show that the presence of the defects enhances the grain cohesion and favors …
Publication date: 
15 Feb 2007

AM Mazzone, V Morandi

Biblio References: 
Volume: 253 Issue: 8 Pages: 4010-4015
Applied surface science