Mechanical Properties of Graphene Nanobuds: A Molecular Dynamics Study

Yongping      Zheng; Lanqing      Xu; Zheyong      Fan; Ning      Wei; Yu      Lu; Zhigao      Huang

doi:10.2174/1573413711208010089

Abstract

Carbon-based hybrid nanostructures are believed to entail certain advantages of their parent low-dimensional materials and would serve as building blocks to bridge the nanoscale geometry to the large-scale application requirements. Fullerene, carbon nanotubes and graphene are suggested as ideal ‘building blocks’ for this kind of bottom-up strategy. In this work a series of hybrid graphene/ fullerene architectures, termed graphene nanobuds, are constructed by attaching or fusing C60 molecules on a defect graphene sheet and the mechanical properties are investigated through molecular dynamics simulations. The elastic moduli are observed to degrade by a certain amount but are still rather high. The obtained Youngs moduli are of several hundred GPas and the tensile strengths are above 50 GPa. Furthermore, the intriguing feature of the nearly linear stress-strain response could attract intense follow-up investigations and could be utilized in various application branches such as position sensing.

Keywords: Mechanical properties, fracture, nanostructure, fullerene, graphene, molecular dynamics simulation, nanobuds, elastic moduli