MD simulations of polymeric C60 fullerene layers/chain under tension

Abstract

The molecular dynamics (MD) method based on the Tersoff potential was used to simulate the tension and fracture of three polymeric 7 × 7C60 fullerene layers, with no defect, one single-edge defect or one central defect, as well as one polymeric 7C60 fullerene chain. The effects of different type defect and tensile velocity on the fracture behavior and tensile mechanical properties of the C60 layers/chain were discussed and analyzed. It is shown that, (1) the C60 layers, with different type defect and different tensile velocity, have different cracking positions and fracture modes; (2) the fracture strength σ c and deformation capability for the presented C60 layers/chain have the orders of “no-defect C60 layer > single-edge defect C60 layer > central defect C60 layer > 7C60 chain” and “no-defect C60 layer > single-edge defect C60 layer > 7C60 chain > central defect C60 layer”, respectively; (3) the C60 layers/chain with high tensile-velocity have higher fracture strength σ c , higher elastic module E but lower deformation capability than those with low velocity; (4) for the same tensile velocity the C60 layers have higher elastic module E than the C60 chain, and the no-defect C60 layer has the higher E than the two other C60 layers; (5) the C60 layers/chain have lower E but much higher tensile strength σ c than steel.