Electronic states of transition metal ions in silicate glasses

Abstract

The electronic states of transition metal ions in silicate glasses have been calculated by the DV-Xα cluster method. The molecular orbitals, mainly composed of the 3d atomic orbitals of the transition metal ions, are located in the energy gap resulting from the SiO4 units. Although the net charge on the transition metal ions increases with an increase in the initial charge, the charge saturates at a certain value. The bond order between the transition metal ions and the oxygen ions is smaller than that between the silicon atoms and the oxygen ions but is generally larger than that between alkali and alkaline earth ions.