A. N. Chibisov, M. A. Chibisova, “Simulation of the atomic and electronic structures of mesoporous SiO$_2$ containing Ti$^{4+}$ and Zr$^{4+}$ ions”, Zhurnal Tekhnicheskoi Fiziki, 2011, Volume 81, Issue 4,Pages 138

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Brief Communications

Simulation of the atomic and electronic structures of mesoporous SiO$_2$ containing Ti$^{4+}$ and Zr$^{4+}$ ions

A. N. Chibisov^a, M. A. Chibisova^b

^a Institute of Geology and Nature Management, Far-Eastern Branch, Russian Academy of Sciences, Blagoveshchensk
^b Amur State University, Blagoveshchensk, Amur region

Abstract: The influence of Ti and Zr impurity atoms on the atomic and electronic structures of a mesoporous SiO$_2$ matrix is ab initio simulated in a generalized gradient approximation. Energetically favorable positions of titanium and zirconium in the structure are revealed. The incorporation of Zr and Ti ions is shown to decrease the bandgap.

Received: 17.04.2010