Rojas Carlos, León A, Pacheco M, Chico Leonor, Orellana P A
Departamento de Física, Universidad Técnica Federico Santa María Casilla 110 V Valparaíso Chile
Instituto de Ciencias Básicas, Facultad de Ingeniería, Universidad Diego Portales Avda. Ejército 441 Santiago Chile.
RSC Adv. 2023 Jul 25;13(32):22358-22366. doi: 10.1039/d3ra03297c. eCollection 2023 Jul 19.
We explore two mechanisms to tune the electronic conductance of carbon atom rings, namely, substitutional impurities and in-plane external electric fields. First-principles calculations and a tight-binding approach are used to model the systems. Two bond configurations are studied, cumulenic and polyynic, which can be relevant depending on the number of carbon atoms in the ring. We find that both impurity substitution and electric field mechanisms allow for modifying the electronic spectrum and transport characteristics. Interestingly, cumulenic and polyynic carbon rings present a different response to these perturbations, which can also be a way to elucidate the bond nature of these structures.
我们探索了两种调节碳原子环电子电导的机制,即替代杂质和面内外部电场。采用第一性原理计算和紧束缚方法对系统进行建模。研究了两种键构型,即累积烯型和多炔型,这两种构型可能与环中碳原子的数量有关。我们发现,杂质替代和电场机制都能够改变电子能谱和输运特性。有趣的是,累积烯型和多炔型碳环对这些微扰呈现出不同的响应,这也可以作为阐明这些结构键性质的一种方式。