MOLECULAR MODELING OF LITHIUM INTERCALATION IN 1T-TIS2

The electronic structure of 1T-TiS2 intercalated with lithium is analy sed within a molecular approach that uses a finite-size cluster to rep resent the solid. Electronic descriptors such as the electronic chemic al potential, bond order and the density of states are used to discuss the bonding properties and migration of lithium within the layered la ttice. A detailed analysis of the electronic structure reveals the maj or role of local interactions involved in the electronic polarization of the impurity's environment. The results compare well with the avail able experimental data.