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建立了描述基态非简并聚合物聚二乙炔(polydiacetylene)的紧束缚模型.研究了基态和带电激发态下的电子性质.发现聚二乙炔基态下具有稳定的二聚化结构,其能带分为四条子带,对应于聚二乙炔链的四周期结构.掺杂电荷时可形成极化子和双极化子非线性元激发,计算了相应的产生能和束缚能,发现在不考虑电子-电子Coulomb相互作用的情况下,双电荷掺杂时产生双极化子比产生两个极化子更加稳定,在双极化子中晶格畸变对掺杂电荷的定域束缚程度远远大于极化子中.
A tight binding model describing polydiacetylene, a non-degenerate ground state polymer, was established to investigate the electronic properties of the polydiacetylene in the ground state and charged state. It was found that the polydiacetylene has a stable dimerization structure, Is the four subbands corresponding to the four-period structure of polydiacetylene chains. When the charges are doping, the nonlinear excitation of the polarons and the bipolarons can be formed, and the corresponding generation energy and binding energy are calculated. It is found that without accounting for the electron - In the case of the electronic Coulomb interaction, the bipolaron produced by doubly-charged doping is more stable than the two polarons produced and the localized binding of the lattice distortion to the doping charge in the bipolaron is much greater than Polaron.