Simulation of small positively charged MgO clusters and study of their electronic densities |
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Authors: | C Coudray G Blaise MJ Malliavin |
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Institution: | (1) Laboratoire de Physique des Solides, batiment 510, Université Paris-Sud, 91405 Orsay, France, FR;(2) Centre d'études du Ripault, DMAT/CS/MMH, B.P. 16, 37260 Monts, France, FR |
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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.
Received 14 September 1999 and Received in final form 2 December 1999 |
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Keywords: | 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 |
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