高压下碱式聚苯胺芳环扭角与能隙的缩减

Reduction of Aromatic Ring Torsion Angles and Energy Gap of Basic Polyaniline under High Pressure

利用Ginder-Epstein模型计算了碱式聚苯胺在不同模型参数V2,0下的自洽变分基态,并通过芳环扭角估算聚合物压强.结果表明芳环扭角和能隙随压强的增大而缩减,当压强增大到7.66GPa时芳环扭角趋零,能隙则减小至0.74eV.这一理论与实验上观察到的随压力增大聚苯胺电导率增高的现象相吻合.

This paper investigated self-consistent-variation ground state of polyaniline with various model parameters V2.0 by Ginder-Epstein model, and estimated the pressure of the polymer by ring torsion angles. The results showed that the ring torsion angles and the energy gap were reduced with the pressure increase. The ring torsion angle trended towards zero and the energy gap reduced to 0.74 eV while the pressure increased to 7.66 GPa. The theory is consistent with the experimental observation that the conductivity of polyaniline increases as the pressure increases.