First-principles calculation of the electronic structure of Ti<sub>8</sub>C<sub>12</sub> and Zr<sub>8</sub>C<sub>12</sub>
H B Xia; D C Tian; Z Z Jin; L L Wang; H B Xia; Dept. of Phys., Wuhan Univ., China; D C Tian; Dept. of Phys., Wuhan Univ., China; Z Z Jin; Dept. of Phys., Wuhan Univ., China; L L Wang; Dept. of Phys., Wuhan Univ., China
Журнал:
Journal of Physics: Condensed Matter
Дата:
1994-06-06
Аннотация:
The electronic structure of Ti<sub>8</sub>C<sub>12</sub> and Zr<sub>8</sub>C<sub>12</sub>, in both D<sub>2d</sub> and T<sub>h</sub> symmetry, are investigated by the first-principles DV-X alpha SCC method. The calculated binding energies of the D<sub>2d</sub> structure are stronger than those of the T<sub>h</sub> structure. It reveals that the D<sub>2d</sub> cluster is more stable than the T<sub>h</sub> 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 D<sub>2d</sub> Ti<sub>8</sub>C<sub>12</sub> and Zr<sub>8</sub>C<sub>12</sub> molecules, respectively.
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