采用最先进反应性经典分子动力学模拟方法研究基于PCF-graphene的单层结构和纳米管的弹性
Elasticity of the PCF-graphene-based single-layer and nanotubes performed by state-of-the-art of reactive classical molecular dynamics simulation method
AI总结：
本研究采用结合ReaxFF势的经典分子动力学模拟，探究新型PCF-graphene单层及纳米管的力学性质，测得其各向异性弹性参数，为相关纳米器件与碳基材料研发提供理论依据。
摘要：
一种名为PCF-graphene（聚环辛四烯骨架石墨烯）的新型二维碳同素异形体已在理论上被提出。其纳米结构形态以非芳香分子环辛四烯为前驱体（聚环辛四烯骨架）排布构建，这种新型碳同素异形体完全由sp²杂化碳原子组成。第一性原理计算表明，PCF-graphene具有热稳定性、力学稳定性和动力学稳定性；其厚度为2.45埃，是带隙为0.77 eV的直接带隙半导体，在弹性质、载流子迁移率和光吸收方面表现出各向异性。尽管PCF-graphene近期才被提出，但针对其单层结构和纳米管力学性质的研究尚未开展，因此本工作的研究动机是探究PCF-graphene单层结构与纳米管的力学性能。我们采用最先进的全原子经典分子动力学模拟方法，结合LAMMPS程序中实现的ReaxFF原子间势，研究一维和二维PCF-graphene的力学性质。结果显示，PCF-graphene单层在x方向单轴应变下的杨氏模量范围为5651.7-4328.6 GPa·Å，y方向为2408.5-1934.4 GPa·Å；(0,n)型和(n,0)型PCF-G-NTs（PCF-graphene纳米管）的杨氏模量分别为1850.5-2603.3 GPa·Å和386.25-1280.7 GPa·Å；(6,0)型和(0,7)型PCF-G-NTs的泊松系数分别为0.20和0.48。我们认为，本研究向纳米科学领域呈现的新结果，可为PCF-graphene纳米结构未来应用于新型机电设备与新型碳基材料的可持续发展提供理论库支撑。
英文摘要：
A novel two-dimensional carbon allotrope called PCF-graphene has been theoretically proposed. The development of its nanostructured morphology has arrangement a non-aromatic molecule cyclooctatetraene as a precursor (poly-cyclooctatetraene framework). This new carbon allotrope is purely sp2-hybridized carbon atoms. In the first-principles calculations, PCF-graphene are thermally, mechanically, and dynamically stable. With a finite thickness of 2.45Å, PCF-graphene is a semiconductor with a direct band gap of 0.77 eV. Exhibits anisotropies in elastic properties, carrier mobility, and optical absorption. Despite having been proposed recently, the study of the mechanical properties of single-layer and nanotubes of PCF-graphene has not been developed yet. Thus, our motivation in this work is to study the mechanical properties of PCF-graphene single-layer and nanotubes. Using state-of-the-art of the fully atomistic classical molecular dynamics simulations method with the use of the interatomic potential ReaxFF implemented in the LAMMPs code, we intend to study the mechanical properties of PCF-graphene 1D and 2D. Our results showed that, the Young's Modulus for PCF-graphene single-layer for uniaxial strain in the x-direction ranges from 5651.7 - 4328.6 GPa.Å and in the y-direction 2408.5 - 1934.4 GPaÅ . The Young's modulus of the PCF-G-NTs ((0,n) and (n,0)) are range 1850.5 - 2603.3 GPaÅ and, 386.25 - 1280.7 GPaÅ, respectively. The Poisson's coefficients value are 0.20 and 0.48 for PCF-G-NTs (6,0) and (0,7), respectively. We believe that the new results presented to the scientific community in nanoscience can contribute to a theoretical library for future applications of the PCF-graphene nanostructure in the sustained development of new electromechanical devices and new carbon-based materials.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
