Changes in Chemical Bondings by Li Deintercalation in LiMO2 (M=Cr, V, Co and Ni)

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Abstract
First principles molecular orbital calculations for LiMO2 and MO2 have been carried out using the discrete variational Xα cluster method. Li in LiMO2 is nearly completely ionized. Strong covalent interaction between M and O is noted. The removal of Li significantly increases the interaction between M and O. This results in the “oxidation” associated with the de-intercalation not of M but of O. The formal redox notation for the de-intercalation, i.e., M(IV)/M(III), is thus far from reality. The difference in the de-intercalation capability among four LiMO2 compounds is ascribed to the difference in the magnitude of electrostatic repulsion between the oxygen layers in MO2.