Calculation of the Formation and Migration Energies for a Vacancy in the Naphthalene Crystal
- 1 July 1986
- journal article
- research article
- Published by Taylor & Francis in Molecular Crystals and Liquid Crystals
- Vol. 137 (1) , 221-230
- https://doi.org/10.1080/00268948608070925
Abstract
We have determined the formation energy of the molecular vacancy in the crystal of naphthalene using atom-atom potential method.This energy is equal to the difference between the lattice energy, 73.8 kJ.mole−1, and the energy corresponding to the relaxation of the neighbouring molecules. This latter was found to be small (less than 3 kJ.mole−1). The migration of the naphthalene molecule from one site to another vacant site were also studied for different cases corresponding to different jump directions.For example, the-calculated value of the migration energy for the [010] jump is 22-kJ.mole−1, whereas we obtained 30 kJ.mole−1 for the [OOl] jump. These results can be considered as a contribution to the study of the anisotropy of diffusion in low symmetry crystals.Keywords
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