On the mechanical properties of protomene: A theoretical investigation

Abstract We report a detailed study through fully atomistic molecular dynamics simulations and DFT calculations on the mechanical properties of protomene. Protomene is a new carbon allotrope composed of a mixture of sp2 and sp3 hybridized states. Our results indicate that protomene presents an anisotropic behavior about tensile deformations. At room temperature, protomene presents an ultimate strength of ∼100 GPa and Young’s modulus of ∼600 GPa, lower than the same for other carbon allotropes. Despite that, protomente presents the highest ultimate strain along the z-direction (∼24.7%). Our results also show that stretching the protomene along the z-direction or heating it can induce a semiconductor-metallic phase transition, due to a high amount of sp3 bonds that are converted to sp2 ones.