Molecular Dynamics Study of Bending Deformation of Mo₂Ti₂C₃ and Ti₄C₃ (MXenes) Nanoribbons

We report a computational study of the bending deformation of two-dimensional nanoribbons by classical molecular dynamics methods. Two-dimensional double transition metal carbides, together with monometallic ones, belong to the family of novel nanomaterials, so-called MXenes. Recently, it was reported that within molecular dynamics simulations, Ti₄C₃ MXene nanoribbons demonstrated higher resistance to bending deformation than thinner Ti₂C MXene and other two-dimensional materials, such as graphene and molybdenum disulfide. Here, we apply a similar method to that used in a previous study to investigate the behavior of Mo₂Ti₂C₃ nanoribbon under bending deformation, in comparison to the Ti₄C₃ sample that has a similar structure. Our calculations show that Mo₂Ti₂C₃ is characterized by higher bending rigidity at DTi2Mo2C3≈92.15 eV than monometallic Ti₄C₃ nanoribbon at DTi4C3≈72.01 eV, which has a similar thickness. Moreover, approximately the same magnitude of critical central deflection of the nanoribbon before fracture was observed for both Mo₂Ti₂C₃ and Ti₄C₃ samples, wc≈1.7 nm, while Mo₂Ti₂C₃ MXene is characterized by almost two times higher critical value of related external force.