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UDC 538.915

© A. N. Chibisov, M. A. Chibisova., 2012

THE EFFECT OF IMPURITY ATOMS ON THE ATOMIC AND ELECTRONIC STRUCTURE OF THE NANOPOROUS SILICATES

Simulation of the effect catalytically active centers of iron and fluorine substitu-tions on the atomic and electronic structure of the nanoporous SiO2 and Mg3Si4O10(OH)2 silicates were carried out using ab initio calculation method. It was shown that doping into the lattice impurity atoms reduces the band gap.

Keywords: nanoporous silicates, atomic and electronic structure, ab initio method.

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