The electronic structure of Ti8C12 and Zr8C12, in both D2d and T(h) symmetry, are investigated by the first-principles DV-Xalpha SCC method. The calculated binding energies of the D2d structure are stronger than those of the T(h) structure. It reveals that the D2d cluster is more stable than the T(h) cluster. Strong interactions between C-C and Ti-C, Zr-C covalent bonding are observed. When the transition-state procedure is used, ionization potentials of 7.04 eV and 6.58 eV are obtained for D2d Ti8C12 and Zr8C12 molecules, respectively.
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