Gomez Quispe Juan, Galvao Douglas Soares, Autreto Pedro Alves da Silva
Electronic Structure and Atomistic Dynamics Interdisciplinary Group (GEEDAI), Center for Natural and Human Sciences (CCNH), Federal University of ABC (UFABC), Avenida dos Estados 5001, 09210-580 Santo Andre, Sao Paulo, Brazil.
Applied Physics Department and Center for Computing in Engineering and Sciences, State University of Campinas, Rua Sergio Buarque de Holanda 777, 13083-859 Campinas, Sao Paulo, Brazil.
ACS Omega. 2024 Dec 11;9(51):50225-50236. doi: 10.1021/acsomega.4c05614. eCollection 2024 Dec 24.
Tetra-Penta-Deca-Hexa graphene (TPDH) is a new two-dimensional (2D) carbon allotrope with attractive electronic and mechanical properties. It is composed of tetragonal, pentagonal, decagonal and hexagonal carbon rings. When TPDH graphene is sliced into quasi-one-dimensional (1D) structures such as nanoribbons, it exhibits a range of behaviors, from semimetallic to semiconducting. An alternative approach to achieving these desirable electronic properties (electronic confinement and nonzero electronic band gap) is the creation of nanotubes (TPDH-NTs). In the present work, we carried out a comprehensive study of TPDH-NTs combining Density Functional Theory (DFT) and classical reactive Molecular Dynamics (MD). Our results show structural stability and a chiral dependence on the mechanical properties. Similarly to standard carbon nanotubes, TPDH-NT can be metallic or semiconductor. MD results show Young's modulus values exceeding 700 GPa, except for nanotubes with very small radii. However, certain chiral TPDH-NTs (, ) display values both below and above 700 GPa, particularly for those with small radii. Analysis of the evolution of von Mises stress and the distribution of C-C bond angles and lengths throughout the stress-strain process indicates the important role of tetragonal, pentagonal, and hexagonal rings for the mechanical response of TPDH-NTs. Tetragonal and pentagonal rings provide a rigid mechanical framework for TPDH-NTs (, 0), whereas pentagonal and hexagonal rings provide TPDH-NTs (0, ) with greater flexibility.
四-五-十-六元石墨烯（TPDH）是一种新型二维（2D）碳同素异形体，具有吸引人的电子和机械性能。它由四方、五方、十边形和六边形碳环组成。当TPDH石墨烯被切割成准一维（1D）结构如纳米带时，它表现出一系列行为，从半金属到半导体。实现这些理想电子性能（电子限制和非零电子带隙）的另一种方法是创建纳米管（TPDH-NTs）。在本工作中，我们结合密度泛函理论（DFT）和经典反应分子动力学（MD）对TPDH-NTs进行了全面研究。我们的结果表明了结构稳定性以及对机械性能的手性依赖性。与标准碳纳米管类似，TPDH-NT可以是金属性的或半导体性的。MD结果表明，除了半径非常小的纳米管外，杨氏模量值超过700 GPa。然而，某些手性TPDH-NTs（，）的值在700 GPa以下和以上都有显示，特别是对于那些半径小的纳米管。对冯·米塞斯应力的演变以及在整个应力-应变过程中C-C键角和键长分布的分析表明，四方、五方和六边形环对TPDH-NTs的机械响应起着重要作用。四方和五方环为TPDH-NTs（，0）提供了一个刚性机械框架，而五方和六边形环为TPDH-NTs（0，）提供了更大的灵活性。
