Electronic Structure and Chemical Bonding in Binary Metal Metallocarbohedrenes Ti_7MC_(12) (M = Sc, V, Cr, Mn, Cu)

摘要

The electronic structures of binary metal metallocarbohedrenes Ti_7MC_(12) (M is 3d metal Sc, V, Cr, Mn, or Cu) were studied by the ah initio self-consistent discrete variation method. The trends in the changes of the electronic structure, atomic interactions, charge distributions, and atomic magnetic moments in Ti_7MC_(12), depending on the type of M atom, the cluster symmetry (T_h or T_d), and 3d-atom positions in the clusters, are discussed. These data are compared to the calculated electronic states of 3d dopants in crystalline titanium carbide.