Abstract
Molecular configurations around a vacancy and an edge dislocation in an anthracene crystal was calculated using the atom-atom potential method. The relaxation of molecules surrounding the vacancy was small and anisotropic. The migration of an anthracene molecule from one site to another vacant site was studied in two directions. The calculated value of the self-diffusion energy was relatively small, 125% of the packing energy of a perfect crystal for the [010] jump, and 138 % for the [001] jump. An core structure was also calculated for a [010](001) edge dislocation. In the boundary conditions, molecular rotations were taken into account together with translational displacements based on anisotropic elasticity. The core in relaxed configurations spread and its width at half-peak height reached 6.2 times the magnitude of the Burgers vector.
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