Falleiros Maurício Bellissimo, E Silva Geraldo Magela
State University of Goiás, Anápolis, 75.132-903, Brazil.
Institute of Physics, University of Brasíli, Brasília, 70.919-970, Brazil.
J Mol Model. 2017 Feb;23(2):59. doi: 10.1007/s00894-017-3215-1. Epub 2017 Feb 6.
Polyparaphenylene is the prototypical conjugated polymer containing phenyl rings and its properties are good references for a family of derived polymers. We investigate the structure, stability, and dynamics of polarons and bipolarons in polyparaphenylene chains under an applied electric field. To do this, we use a bidimensional SSH Hamiltonian model with the Hubbard extension, i.e., with local and nearest-neighbor Coulomb interaction, which has been designed to work with general hexagonal lattices, from which polyparaphenylene can be seen as a prominent case. Using the time-dependent Hartree-Fock approximation, we calculate the structural characteristics, the maximum field strength, supported before polarons and bipolarons gets unstable, and the maximum velocity achieved by these charge carriers. We obtained the polaron and bipolaron terminal velocity to be 0.51 Å/fs and 1.15 Å/fs, respectively. The maximum field strength determined by our calculations is 0.54 mV/Å and 0.80 mV/Å, respectively. Our results are in good agreement with other theoretical methods and experiments.
聚对亚苯基是含有苯环的典型共轭聚合物，其性质是一类衍生聚合物的良好参考。我们研究了在施加电场下聚对亚苯基链中极化子和双极化子的结构、稳定性和动力学。为此，我们使用具有哈伯德扩展的二维SSH哈密顿模型，即具有局部和最近邻库仑相互作用的模型，该模型已被设计用于处理一般的六边形晶格，聚对亚苯基可被视为其中一个突出的例子。使用含时哈特里-福克近似，我们计算了结构特征、极化子和双极化子变得不稳定之前所支持的最大场强，以及这些电荷载流子达到的最大速度。我们得到极化子和双极化子的终端速度分别为0.51 Å/fs和1.15 Å/fs。我们计算确定的最大场强分别为0.54 mV/Å和0.80 mV/Å。我们的结果与其他理论方法和实验结果吻合良好。
