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The focus of this study is on the adsorption properties of nanocrystalline materials and SnO2 has been chosen as the appropriate example. Nanocrystalline SnO2, in fact, has many practical applications for gas sensors but is virtually absent from the current physico-chemical literature on nanomaterials. The purpose of this study is a deeper understanding of its gas-absorbing properties in order to better exploit its gas-sensor applications. Therefore model structures consisting on small SnO2 grains have been considered and the adsorbed system is generated by depositing a CO molecule above a tin, or oxygen, atom on the grain surface. The calculations illustrate the structural properties of grains, their binding and adsorption energies and their conductance and are based on semi-empirical Hartree–Fock and scattering theories. It has been found that the molecule is stably bonded to the grain without penetration or …
Publication date: 
26 Jan 2006

Anna M Mazzone, V Morandi

Biblio References: 
Volume: 126 Issue: 1 Pages: 56-61
Sensors and Actuators A: Physical