Albooyeh Majid Reza, Sadeghi Ali, Mohseni Seyed Majid
Department of Physics, Shahid Beheshti University, Tehran, 19839-69411, Iran.
Sci Rep. 2023 Nov 27;13(1):20847. doi: 10.1038/s41598-023-48278-z.
In cis and trans geometrical configurations of the polyacetylene molecule, one-dimensional chain is constructed by attaching a number of identical -HC=CH- units one-by-one. We attach as many units as required to obtain the chain of the desired length. In case of a very long polyacetylene chain, which is practically considered infinite in length, a periodic unit is defined, so that its band structure would be calculable. Then, the electronic properties and topological properties of the chain can be predicted. Since experimental synthesis of single-layer polyacetylene chain has lots of limitations, in an alternative approach, emulation of a tight-binding model is used to describe the electron transfer in polyacetylene polymer chain. In case of either synthesis or testing the polyacetylene molecule, it is necessary to improvise a one-to-one correspondence between polyacetylene polymer and topological circuit, which is introduced for the first time in the present study. To this aim, the outputs of density functional theory calculations alongside with the calculations based on the physical chemistry formalisms are used. Here, we observed that the electronic response of the circuit is topologically sustained at frequencies where the coupling was pre-determined via high precision quantum system equivalent topolectrical circuit, as an alternative classical system, to study electron transfer of trans-polyacetylene polymer quantum chain by the precision of one-electron.
在聚乙炔分子的顺式和反式几何构型中，一维链是通过逐个连接多个相同的-HC=CH-单元构建而成的。我们根据需要连接尽可能多的单元以获得所需长度的链。对于非常长的聚乙炔链，实际上可认为其长度是无限的，此时定义一个周期性单元，以便能够计算其能带结构。然后，可以预测该链的电子性质和拓扑性质。由于单层聚乙炔链的实验合成存在许多限制，在另一种方法中，使用紧束缚模型的模拟来描述聚乙炔聚合物链中的电子转移。在合成或测试聚乙炔分子时，有必要临时建立聚乙炔聚合物与拓扑电路之间的一一对应关系，这是本研究首次引入的。为此，使用了密度泛函理论计算的结果以及基于物理化学形式主义的计算。在这里，我们观察到，通过高精度量子系统等效拓扑电路预先确定耦合的频率下，电路的电子响应在拓扑上得以维持，作为一种替代的经典系统，通过单电子的精度来研究反式聚乙炔聚合物量子链的电子转移。
