Journal of Physics Condensed Matter · 1989 · 14 citations · 10 references
Natural SciencesChemistryPhysicsComputational ChemistryCrystal StructurePhysical ChemistryAtomistic SimulationCrystal ChemistryCrystalline MaterialsDiffusion In SolidsMolecular Orbital TheoryMolecular ThermodynamicsCrystal Lattice EnergeticsLattice EnergyMolecular CrystalsSelf-diffusionSelf-diffusion In SolidsVacancy DiffusionVacancy Formation EnergeticsVacancy-mediated Diffusion
The formation energy of a molecular vacancy in a crystal of anthracene was calculated using the atom-atom potential method. this energy was found to be 93% of the packing energy of a regular lattice. The relaxation of molecules surrounding the vacancy was very small and anisotropic. The migration of an anthracene molecule from one site to another vacant site was also studied in two directions. The calculated value of the self-diffusion energy for the (010) jump was 125% of the regular lattice energy, whereas that for the (001) jump was 138%.
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