Abstract
AbstractThe dynamics of vacancies in magnesium oxide are studied applying the CNDO/2 method to calculate the electronic properties of clusters both, with and without magnesium and oxygen vacancies. The potentials for vacancy motion are calculated and detailed information about the character of bonding in the neighbourhood of a vacancy is obtained. It is found that the potential for magnesium ion migration is more squared‐off than the potential for oxygen ion migration. The shape of the potential well is expected to have practical relevance in microwave‐driven ionic diffusion.
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