THEORETICAL-STUDY OF LITHIUM INTERCALATION IN RUTILE AND ANATASE

Motivated by recent developments concerning coloration and energy stor age in lithium intercalated nanostructural TiO2, quantum chemical Hart ree-Fock calculations have been carried out to study lithium atom inte rcalation in rutile and anatase. Equilibrium geometries and effective atomic charges were obtained for the rutile (110) and anatase (101) cl ean surfaces. Li-induced local one-electron energy levels were found i n the gap between the upper valence band and the conduction band and c ould be attributed to Ti3+ states. The absorption energies obtained ar e compared with available experimental data. The equilibrium positions of the Li atom and its surrounding host atoms have been calculated fo r both structures. The results predict a higher possibility of lithium intercalation in the anatase structure than in rutile.