Influence of the Random Arrangement of Molecules on Energy of Vacancies Migration
M. A. Korshunov
TL;DR
This study calculates vacancy migration energies in molecular crystals, showing symmetry differences based on molecular symmetry and suggesting that crystal composition can influence migration energy.
Contribution
It introduces a method to analyze how molecular arrangement affects vacancy migration energy in different types of molecular crystals.
Findings
Potential barrier symmetry depends on molecular symmetry.
Mixed crystals can have tailored migration energies.
Molecular symmetry influences vacancy migration behavior.
Abstract
Calculation of energy of migration for number of molecular crystals consisting of centrosymmetrical and non-centrosymmetrical molecules was carried out by using a method of atom-atom potentials. It is shown, that the potential barrier is symmetrical for crystals consisting of centrosymmetrical molecules, but not symmetrical for the mixed crystals and crystals consisting of non-centrosymmetrical molecules. Thus it is possible to influence quantity of migration energy, growing the mixed crystals with a particular arrangement of components.
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Taxonomy
TopicsChemical Thermodynamics and Molecular Structure