标题： Athos-石墨烯：用于锂离子电池的灵感来自艺术的二维碳阳极的计算发现 显示英文标题

标题： Athos-Graphene: Computational Discovery of an Art-Inspired 2D Carbon Anode for Lithium-Ion Batteries

摘要： 二维（2D）碳同素异形体因其结构多样性和在能源存储和纳米电子学中的潜力而引起了越来越多的兴趣。我们提出了一种名为Athos石墨烯（AG）的新型2D碳同素异形体，它受到巴西艺术家Athos Bulcão几何图案的启发。通过密度泛函理论设计，AG具有周期性结构，并表现出高热力学和热稳定性，这体现在低的结合能（-7.96 eV/原子），没有虚晶格振动模式，并且在从头算分子动力学模拟中表现稳健，直至1000 K。它表现出各向异性机械性能，沿x方向和y方向的杨氏模量分别为585 GPa和600 GPa，泊松比分别为0.19和0.17。电子结构分析证实了其金属特性，而光学研究显示其在可见光和紫外区域的吸收各向异性。 对于锂离子存储，Athos石墨烯表现出强烈的锂吸附（-2.3至-1.0 eV），高的理论容量为836.78 mAh/g，以及低的平均开路电压0.54 V。表面的锂扩散势垒低至0.3 eV，层间的扩散势垒为0.66 eV，扩散系数大于6×10^-6 cm^2/s。这些特性使AG成为高性能锂离子电池阳极材料的有前景的选择。 显示英文摘要

摘要： Two-dimensional (2D) carbon allotropes have attracted growing interest for their structural versatility and potential in energy storage and nanoelectronics. We propose Athos-Graphene (AG), a novel 2D carbon allotrope inspired by the geometric patterns of Brazilian artist Athos Bulc\~ao. Designed using density functional theory, AG features a periodic structure with high thermodynamic and thermal stability, as evidenced by a low cohesive energy of -7.96 eV/atom, the absence of imaginary phonon modes, and robust performance in ab initio molecular dynamics simulations up to 1000 K. It exhibits anisotropic mechanical properties, with Young's modulus values of 585 GPa and 600 GPa along the x- and y-directions, and Poisson's ratios of 0.19 and 0.17, respectively. Electronic structure analyses confirm its metallic behavior, while optical studies reveal anisotropic absorption in the visible and UV regions. For lithium-ion storage, Athos-Graphene shows strong Li adsorption (-2.3 to -1.0 eV), a high theoretical capacity of 836.78 mAh/g, and a low average open-circuit voltage of 0.54 V. Lithium diffusion barriers are as low as 0.3 eV on the surface and 0.66 eV between layers, with a high diffusion coefficient greater than 6x10^-6 cm^2/s. These features highlight AG as a promising anode material for high-performance lithium-ion batteries.