Tensile Behavior of Fullerene Nanosheets Utilizing Targeted Reactive Force Fields

Abstract Fullerenes, as single crystals, present exceptional mechanical and physical properties due to their hollow spherical molecular structure consisting of carbon atoms connected by covalent bonds. The idea of linking these allotropes of carbon to create monolayer networks has now been accomplished experimentally. The question that remains to be answered is if these synthesized single‐layered nanosheets of fullerene present comparable properties with graphene monolayers. To answer this important question and to estimate the full tensile stress–strain behavior of quasi‐tetragonal as well as quasi‐hexagonal configurations of C 60 planar networks, several Molecular Dynamics simulations are performed in this work by using a new REAXFF and the AIREBO‐M potential. Various mechanical properties, such as Young's modulus, Poisson's ratio, ultimate tensile strength, ultimate tensile strain, and fracture energy at failure of C 60 monolayers of several sizes, are computed and compared with the results reported in the literature. Furthermore, a comprehensive discussion is made regarding the significant influence of the adopted potential on the numerical predictions of the elastic mechanical and fracture behavior of the fullerene nanosheets.