We propose a novel two-dimensional carbon-based structure with tetra-, hexa-, and dodeca-membered rings, which we refer to by the abbreviated name, THD-C. The structure presents a mixture of sp–sp² hybridization and can potentially be synthesized by the topological assembly of 4-ethynyldiphenylacetylene molecules. By employing first-principles calculations, the stability and ease of synthesis of the sheet are investigated and compared with various C-allotropes. We predict its metallic behavior and excellent kinetic and dynamic stability. Due to the crystal structure of the sheet, a strong mechanical anisotropy is observed. The effects of functionalization on the electronic properties of the material are also studied, and different semiconducting systems are obtained. The potential of THD-C for energy storage in metal-based batteries, hydrogen storage, and catalysis is also investigated, and we find a superior performance in comparison to graphite and other allotropes. The quantum confinement effect is investigated by constructing nanoribbons and nanotubes of various sizes. For ribbons, we find that tailor-made electronic and magnetic properties can be obtained and explored in potential spintronic devices. Additionally, we observe that nanotubes are conducting irrespective of their chirality and can potentially be used for capture, storage, and separation of industrially relevant small gas molecules.

中文翻译：

---

THD-C 片：一种新型非苯类碳同素异形体，具有四元环、六元环和十二元环


我们提出了一种新颖的二维碳基结构，具有四元环、六元环和十二元环，我们将其缩写为 THD-C。该结构呈现出sp-sp ² 杂化的混合物，并且可以通过4-乙炔基二苯乙炔分子的拓扑组装来合成。通过采用第一性原理计算，研究了该片材的稳定性和合成简易性，并与各种 C 同素异形体进行了比较。我们预测其金属行为以及优异的动力学和动态稳定性。由于片材的晶体结构，观察到强烈的机械各向异性。还研究了功能化对材料电子性能的影响，并获得了不同的半导体系统。还研究了 THD-C 在金属电池储能、储氢和催化方面的潜力，我们发现与石墨和其他同素异形体相比具有优越的性能。通过构建不同尺寸的纳米带和纳米管来研究量子限制效应。对于带材，我们发现可以在潜在的自旋电子器件中获得和探索定制的电子和磁性特性。此外，我们观察到纳米管无论其手性如何都会导电，并且有可能用于捕获、存储和分离工业相关的小气体分子。