Influence of multicenter bonds on anisotropy and auxeticity in , and monolayers
Phys. Rev. B 113, 245415 – Published 9 June, 2026
DOI: https://doi.org/10.1103/1gw4-dz84
Abstract
We investigate the mechanical and vibrational properties of three quasiplanar two-dimensional (2D) monolayers (, and ) containing hypercoordinate carbon centers. Density functional theory was employed to determine the elastic response, Young's modulus, Poisson's ratio, and dynamical stability. exhibits the highest in-plane stiffness (), nearly isotropic elasticity, and large cohesive energy, consistent with high mechanical resilience. displays strong elastic anisotropy and a negative Poisson's ratio (), indicative of auxetic behavior. shows intermediate stiffness and moderate flexibility. Phonon dispersions confirm that all three monolayers are dynamically stable. Electron localization function and crystal orbital Hamilton population analyses reveal extensive multicenter σ networks complemented by modest π delocalization (), which facilitates uniform stress redistribution under deformation. These findings connect the topology of multicenter bonding with macroscopic elastic response, offering design guidelines for lightweight and flexible 2D materials.