Abstract
The electronic hopping energies and the band structure of a neutral molecule for two kinds of hybridized orbits, and , are studied using the Wannier function method and tight-binding approximation model, respectively. By comparison, the hybridized type is superior in the band structure obtained by employing the Wannier function method. When the effective nuclear charge number the energy gap , bandwidth and threshold value of the ionization energy are and , respectively. These results are in accord with the experimental values.
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