Atomistic computer simulation methods were used to study the effect of Li insertion. Particular attention was paid to the various lattice sites which were occupied by the inserted Li ions, and to the migration pathways of the latter. It was deduced that the square-planar position in the Cu(2) layer was the most energetically favorable. The activation energy for migration (0.6eV) which was estimated on the basis of the simulations agreed with experimental values and indicated that the Li ions were fairly mobile.

M.S.Islam, C.Ananthamohan: Journal of Solid State Chemistry, 1992, 100[2], 371-8