Computer Simulation of Core Structure of Screw Dislocations in C60 Crystals Using Girifalco Potential

Abstract

The equilibrium molecular configuration around a 1/2[101] screw dislocation in C₆₀ crystals in a fcc phase was calculated by means of molecular dynamics. The molecules were assumed to be rigid and the spherical intermolecular potential derived by Girifalco was utilized. The dislocation was found to dissociate into two Shockley partials. The partial dislocation had a spreadout core and the width of the Burgers vector density at the half-peak height reached 13 times the magnitude of the Burgers vector.