Liu Yanjun, Wang Ruijie, Wang Liya, Xia Jun, Wang Chengyuan, Tang Chun
Faculty of Civil Engineering and Mechanics, Jiangsu University, Zhenjiang 212013, China.
Zienkiewicz Centre for Computational Engineering, Faculty of Science and Engineering, Bay Campus, Swansea University, Swansea SA1 8EN, Wales, UK.
Materials (Basel). 2023 Jun 29;16(13):4706. doi: 10.3390/ma16134706.
Phenine nanotubes (PNTs) have recently been synthesized as a promising new one-dimensional material for high-performance electronics. The periodically distributed vacancy defects in PNTs result in novel semiconducting properties, but may also compromise their mechanical properties. However, the role of these defects in modifying the structural and mechanical properties is not yet well understood. To address this, we conducted systematic molecular dynamics simulations investigating the structural evolution and mechanical responses of PNTs under various conditions. Our results demonstrated that the twisting of linear carbon chains in both armchair and zigzag PNTs led to interesting structural transitions, which were sensitive to chiralities and diameters. Additionally, when subjected to tensile and compressive loading, PNTs' cross-sectional geometry and untwisting of linear carbon chains resulted in distinct mechanical properties compared to carbon nanotubes. Our findings provide comprehensive insights into the fundamental properties of these new structures while uncovering a new mechanism for modifying the mechanical properties of one-dimensional nanostructures through the twisting-untwisting of linear carbon chains.
菲宁纳米管（PNTs）最近被合成出来，作为一种有前景的用于高性能电子学的新型一维材料。PNTs中周期性分布的空位缺陷导致了新颖的半导体特性，但也可能会损害它们的机械性能。然而，这些缺陷在改变结构和机械性能方面所起的作用尚未得到很好的理解。为了解决这个问题，我们进行了系统的分子动力学模拟，研究了PNTs在各种条件下的结构演变和力学响应。我们的结果表明，扶手椅型和锯齿型PNTs中线性碳链的扭曲导致了有趣的结构转变，这些转变对手性和直径很敏感。此外，当受到拉伸和压缩载荷时，与碳纳米管相比，PNTs的横截面几何形状和线性碳链的解扭导致了不同的机械性能。我们的发现为这些新结构的基本特性提供了全面的见解，同时揭示了一种通过线性碳链的扭曲-解扭来改变一维纳米结构机械性能的新机制。
