标题： 聚吡咯烯的结构、电子和锂离子吸附性能通过第一性原理和机器学习模拟进行探索：一种新的多环二维碳同素异形体 显示英文标题

标题： Structural, Electronic, and Li-ion Adsorption Properties of PolyPyGY Explored by First-Principles and Machine Learning Simulations: A New Multi-Ringed 2D Carbon Allotrope

摘要： 二维（2D）碳材料因其独特的结构框架和电子行为，在能量转换和存储应用中作为替代材料被广泛研究。本研究提出了一种新型的二维碳同素异形体，聚合吡咯环炔（PolyPyGY），其特征是具有4、5、6、8和16元环的多环结构，形成多孔结构。通过第一性原理计算和机器学习技术，我们研究了其结构、电子、机械、光学和锂离子储存性能。通过密度泛函微扰理论框架评估的振动特性证实了其结构稳定性。此外，在1000 K下的从头算分子动力学模拟表明其热稳定性，未观察到键断裂或重新配置。电子带结构显示其具有金属特性，该材料表现出各向异性的弹性性质，杨氏模量在421至664 GPa之间变化，表明良好的机械稳定性。此外，锂扩散研究表明能量势垒较低（0.05-0.9 eV）和高扩散系数（$>$ 6 $\times$ 10$^{-6}$ cm$^{2}$/s），以及稳定的开路电压1.2 V。这些结果突显了PolyPyGY作为锂离子电池高效且耐用负极材料的潜力，具有快速的Li离子扩散、稳定的嵌入和充放电循环中的稳定性能。 显示英文摘要

摘要： Two-dimensional (2D) carbon materials have been intensively investigated because of their distinctive structural framework and electronic behaviors as alternatives in energy conversion and storage applications. This study proposes a novel 2D carbon allotrope, Polymerized Pyracyclene Graphyne (PolyPyGY), characterized by a multi-ringed structure with 4-, 5-, 6-, 8-, and 16-membered rings comprising a porous structure. Using first-principles calculations and machine-learning techniques, we explore its structural, electronic, mechanical, optical, and lithium-ion storing properties. The vibrational properties assessed through the density functional perturbation theory framework confirm its structural stability. Moreover, ab initio molecular dynamics simulations at 1000 K demonstrate its thermal resilience, with no bond breaking or reconfiguration observed. The electronic band structure reveals a metallic nature, and the material exhibits anisotropic elastic properties, with Young's modulus varying between 421 and 664 GPa, suggesting good mechanical stability. Furthermore, lithium diffusion studies indicate low energy barriers (0.05-0.9 eV) and a high diffusion coefficient ( $>$ 6 $\times$ 10$^{-6}$ cm$^{2}$/s), along with a stable open circuit voltage of 1.2 V. These results highlight PolyPyGY's potential as a highly effective and durable anode material for lithium-ion batteries, featuring rapid Li-ion diffusion, stable intercalation, and consistent performance during charge and discharge cycles.