Molecular Dynamics Study of Bending Deformation of Mo 2 Ti 2 C 3 and Ti 4 C 3 (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 D Ti 2 Mo 2 C 3 ≈ 92.15 eV than monometallic Ti4C3 nanoribbon at D Ti 4 C 3 ≈ 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, w c ≈ 1.7 nm, while Mo2Ti2C3 MXene is characterized by almost two times higher critical value of related external force. [ABSTRACT FROM AUTHOR]