共轭高聚物中极化子形成的自洽迭代收敛性

用自洽迭代的方法模拟了一维共轭高聚物链中极化子的形成，得出有机物链的初始晶格位形与自洽迭代收敛性的关系。对于初始晶格位形为键长有规律交错变化的一维晶格，闭链的收敛精度远高于开链的收敛精度，表明有机物链越长收敛越慢。对于闭链，降低晶格的对称性，有利于自洽迭代收敛于极化子。在有机物链中出现杂质的情况下，我们发现杂质所处的位置同收敛性密切相关，当掺杂发生在有机物链的中心附近区域时，自洽迭代单调收敛；而当掺杂发生在其它区域时，收敛过程出现波动性，导致收敛过程变慢。我们的研究表明，一维有机分子链中载流子的生成同初始晶格的位形与分子链所处的环境密切相关，这预示着在更复杂的有机物结构中，可能存在新型的复合载流子。

Convergence in self-consistent study of polaron formation in conjugated

A self-consistent method was used to simulate polaron formation process in one dimensional (1D) conjugated polymer chains. The relation between the initial lattice configuration and the convergence of the numerical iteration method was studied. It is found that if the initial 1D crystal lattice has a regularly zigzagged change in bond length, the convergence precision is much greater for a closed chain than for an open chain. This indicates that the longer the organic chain the slower the convergence process. For a closed chain, the convergence of the self-consistent iteration to form a polaron is favored by reducing the symmetry of the lattice system. In the presence of impurity, we found the astringency of the iteration has close relation with the doping site. As the doping occurs around the center, the iteration is monotonically convergent. However as doping occurs at other positions, the iteration process has a peak, which postpones the iteration process. Our results show that carrier formation in 1D organic molecular chain has close relation with the initial lattice configuration as well as with the environment around the chain, which actually suggests that in more complicated organic materials, there exists new type of compound carriers.