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A Computational Study on SnO2 Au-Doped Grains: CO Adsorption

Published online by Cambridge University Press:  01 February 2011

Anna Mazzone
Anna Mazzone*
Affiliation:
mazzone@bo.imm.cnr.it, CNR, IMM,Sezione di Bologna, Via Gobetti 101, Bologna, Italy, 40129, Italy
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Abstract

In this study an analysis is made of the adsorption properties of nanocrystalline SnO2 containing a metallic dopant. The analysis is based on semi-empirical Hartree-Fock and scattering theories and the structures considered are SnO2 grains with a rutile lattice and a size comparable with the experimental ones. The grains contain rows of gold atoms located on the grain surface or in an endohedral position, in the grain interior, and the adsorbed system is generated by depositing a CO molecule on the grain surface. The calculations illustrate the dependence of the binding energies and ofthe conductance on the grain size, on the location of the metallic additives in both the clean and in the CO-adsorbed grains. New mechanisms of adsorption and of current transport are proposed.

Keywords

absorptionSnAu
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 915: Symposium R – Nanostructured Materials and Hybrid Composites for Gas Sensors and Biomedical Applications , 2006 , 0915-R06-02
Copyright
Copyright © Materials Research Society 2006

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