Abstract:
With the help of ab initio methods the clusters [(MgO)13Mg]Q+ are simulated for Q = 0, 1, 2. Then, vacancy clusters [(MgO)12Mg2]Q+ obtained by removing one oxygen atom are computed for Q running from 0 to 4. These clusters exhibit a slight sphericity and generally shorter interatomic distances than in the crystal. The electronic densities variations are studied in function of Q. In particular, it is observed that the electronic density in the oxygen vacancy goes to a maximum when Q = 2. The ionisation potentials vary from approximately 4 to 14 eV when Q varies from 0 to 3, with a more rapid increase from Q = 1 to Q = 2. The stability study of vacancy clusters show that they experience a phase transition when their charge becomes equal to 2, in accordance with the features mentioned above.
Similar content being viewed by others
Author information
Authors and Affiliations
Additional information
Received 14 September 1999 and Received in final form 2 December 1999
Rights and permissions
About this article
Cite this article
Coudray, C., Blaise, G. & Malliavin, M. Simulation of small positively charged MgO clusters and study of their electronic densities. Eur. Phys. J. D 11, 127–136 (2000). https://doi.org/10.1007/s100530070113
Issue Date:
DOI: https://doi.org/10.1007/s100530070113