Theoretical investigation of the electronic structure of graphite + LiNH2 intercalation compounds by the MNDO method

The electronic structures of the clusters C₄₈H₂₄, C₄₈H₂₄Li, and C₄₈H₂₄LiNH₂, which are models of intercalation compounds of graphite, have been calculated by a semiempirical quantum-chemical method in the cluster approximation. It has been shown that an Li atom is strongly polarized in a graphite lattice. When a molecule of LiNH₂ is inserted into a graphite matrix, the charge states of the intercalant molecule and the surrounding carbon atoms change. The cause of the strong increase in the inter planar distances in the intercalation compound of LiNH₂ is the antibonding interaction of the MO's of graphite and the intercalant.Institute of Chemistry, Academy of Sciences of the USSR, Far-Eastern Branch. Translated from Zhurnal Strukturnoi Khimii, Vol. 32, No. 2, pp. 12–16, March–April, 1991.