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利用改进的Ginder-Epstein模型研究聚苯胺黑的双极化子态,给出其键序波幅、芳环扭角、电子能级、理论吸收谱和电荷分布,并与极化子进行对比.结果发现双极化子激发能为3.08eV,晶格驰豫宽度涉及12格点与极化子相当;键交错驰豫深度大约为极化子的2倍,畸变中心芳环扭角高达68.35°大于极化子中心扭角的2倍.两个能隙态几乎简并,吸收谱低能峰为1.6eV.
The bipolarization state of polyaniline black was studied by using the improved Ginder-Epstein model, and the bond order amplitude, aromatic ring torsion angle, electron energy level, theoretical absorption spectrum and charge distribution were given and compared with that of the polaron. Found that the bipolar excitation energy 3.08eV, lattice relaxation width involving 12 points and polaron equivalent; key staggered relaxation depth of about 2 times the polaron, distortion center aromatic ring angle up to 68.35 ° greater than 2 times the torsional angle of the polaron center.The two energy gap states are almost degenerate with a peak of 1.6 eV in the absorption spectrum.