https://doi.org/10.1007/s100530070113
Simulation of small positively charged MgO clusters and study of their electronic densities
1
Laboratoire de Physique des Solides,
bâtiment 510, Université Paris-Sud, 91405 Orsay, France
2
Centre d'Études du Ripault, DMAT/CS/MMH, B.P. 16,
37260 Monts, France
Received:
14
September
1999
Revised:
2
December
1999
Published online: 15 July 2000
With the help of ab initio methods the clusters
are simulated for Q = 0, 1, 2. Then,
vacancy clusters 
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.
PACS: 71.24.+q – Electronic structure of clusters and nanoparticles / 36.40.Cg – Electronic and magnetic properties of clusters / 36.40.Ei – Phase transitions in clusters
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2000
