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    Influence of multicenter bonds on anisotropy and auxeticity in Be2C, Be5C2, and B4C3 monolayers

    José Burgos1, Cristian Guerra2, Jessica Arcudia3, Eduardo Chamorro4,*, and Gabriel Merino5,†

    • 1Doctorado en Fisicoquímica Molecular, Facultad de Ciencias Exactas, Universidad Andrés Bello, República 275, Santiago 8370146, Chile
    • 2Universidad Andrés Bello, Facultad de Ciencias Exactas, Departamento de Ciencias, Químicas, Laboratorio de Síntesis y Reactividad de Compuestos Orgánicos, República 275, Santiago 8370146, Chile
    • 3Department of Physics, University of Texas at Dallas, 800 W, Campbell Road, Richardson, Texas 75080, USA
    • 4Facultad de Ingeniería, Universidad San Sebastian, Campus Ciudad Universitaria, Avenida del Condor 720, 8580704 Huechuraba, Ciudad Empresarial, Santiago, Chile
    • 5Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, km 6 Antigua Carretera a Progreso, Apdo. Postal 73, Cordemex, 97310 Mérida, Yucatán, México

    • *Contact author: eduardo.chamorro@uss.cl
    • †Contact author: gmerino@cinvestav.mx

    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 (Be2C, Be5C2, and B4C3) containing hypercoordinate carbon centers. Density functional theory was employed to determine the elastic response, Young's modulus, Poisson's ratio, and dynamical stability. B4C3 exhibits the highest in-plane stiffness (∼249N/m), nearly isotropic elasticity, and large cohesive energy, consistent with high mechanical resilience. Be5C2 displays strong elastic anisotropy and a negative Poisson's ratio (ν=−0.36), indicative of auxetic behavior. Be2C 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 (∼10–15%), 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.

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