Quantum chemical modeling of the structure and ion location in chlorine-doped alkali-borate glasses

The interaction of LiCl molecule with network of alkali-borate glass has been modeled in the frame of cluster approach at the semiempirical MNDO level. It has been found that the structures of the most stable configurations correspond to formation of complex (Li–Cl–Li) + cation interacting by both Li centers with O atoms of network. The shifting of such cation from one local minimum at the network to another one (charge transfer modeling) was investigated too. The calculated barriers for translation of complex cation are lower than for similar shifting of Li + due to possibility of partial compensation of bonds weakening at the barrier points for complex cation.