Athos-Graphene (AG), a computationally predicted art-inspired two-dimensional carbon allotrope with a unique porous architecture, has been theoretically shown to exhibit exceptional promise for energy storage applications. This study presents a comprehensive molecular dynamics investigation of the vibrational characteristics of Athos-Graphene, exploring the effects of multiple parameters including size, temperature, strain, vacancy defects, number of layers, and boundary conditions. Using the AIREBO potential for carbon-carbon interactions, we conducted extensive simulations to determine fundamental natural frequencies, phonon dispersion relations, and vibrational density of states. Results reveal strong directional anisotropy, with fundamental frequencies ranging from 3.91 ± 0.05 THz (armchair direction, 100×100 Å 2 ) to 8.72 ± 0.03 THz (zigzag direction, 20×20 Å 2 ) depending on nanosheet dimensions. All parametric studies of temperature, strain, defects, and boundary conditions were performed on a 50×50 Å 2 nanosheet at 300 K unless otherwise stated. Temperature elevation from 1 K to 1000 K induces up to 37.2% reduction (36.8% zigzag, 37.2% armchair) in vibrational frequency due to thermal softening effects. Tensile strain enhances frequency by approximately 25% at 10% strain through stiffening mechanisms, while compressive strain reduces it by 27.6%. Vacancy defects demonstrate nonlinear degradation of vibrational properties, with 5% vacancy concentration causing an average of 29.7% (29.6% armchair, 29.8% zigzag) frequency reduction. Multilayer structures exhibit minor reductions in in-plane frequencies (up to 1.5%) but introduce interlayer breathing modes at 0.68-1.21 THz. Boundary conditions significantly influence vibrational behavior, with clamped-clamped configurations exhibiting 114% higher frequencies compared to free-free conditions. The phonon dispersion analysis reveals three acoustic branches and multiple optical branches extending up to 36 THz, confirming the material's high vibrational stability. These findings provide fundamental insights into the dynamic behavior of Athos-Graphene and establish design principles for its application in flexible electronics, energy storage devices, and nanoresonators.
Chen et al. (Fri,) studied this question.