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In this paper, the electronic transfer integrals, the energy gap, and the bandwidth of a planar trans polyacetylene chain are calculated in Wannier representation, in which a combination of the wave function of hydrogen like atoms is used to stand for the Wannier function. When the effective nuclear charge number Z = 2.125 and the distortion amplitude of the carbon sites u =0.0038 nm, the nearest, next, and third neighbor hopping energies obtained are -3.224 78 eV, -2.388 61 eV, 0.148 14 eV, 0.006 65 eV, and 0.006 50 eV, respectively. The energy bandwidth and gap corresponding to these values are W d =11.19 eV and E g =1.70 eV, respectively. These results coincide with the experimental values.
In this paper, the electronic transfer integrals, the energy gap, and bandwidth of a planar trans polyacetylene chain are calculated in Wannier representation, in which a combination of the wave function of hydrogen like atoms is used to stand for the Wannier function. When the effective nuclear charge number Z = 2.125 and the distortion amplitude of the carbon sites u = 0.0038 nm, the nearest, next, and third neighbor hopping energies obtained are -3.224 78 eV, -2.388 61 eV, 0.148 14 eV, 0.006 65 eV , and 0.006 50 eV, respectively. The energy bandwidth and gap corresponding to these values are W d = 11.19 eV and E g = 1.70 eV, respectively. These results coincide with the experimental values.