Atomistic simulation study of mechanical properties of periodic graphene nanobuds

摘要

Among the graphene-based hybrid nanostructures, graphene nanobuds (GNBs); a hybrid of graphene/fullerene architecture, are one of the most interesting nanostructured materials. In this study we have investigated the mechanical properties of graphene nanobud through molecular dynamic simulations. The effects of temperature, size of graphene sheet and also neck's length on the mechanical properties of this novel material were investigated, for the first time. The calculated Young's modulus ranges from 440 to 760 GPa and the failure stress changes from 100 to 200 GPa. The results show that the Young's modulus changes a little with temperature increment while, with increasing the neck's length the Young's modulus decreases. We found that with both temperature and neck's length increment, the failure stress decreases. Furthermore, when the size of graphene sheet was increased all the respected mechanical properties were increased too. These findings will augment the current understanding of the mechanical performance of GNBs, which will conduct the design of GNBs and shed lights on its various applications. (C) 2015 Elsevier B.V. All rights reserved.