4 research outputs found
Crossover between ionic/covalent and pure ionic bonding in magnesium oxyde clusters
An empirical potential with fluctuating charges is proposed for modelling
(MgO)_n clusters in both the molecular (small n) and bulk (n->infty) regimes.
Vectorial polarization forces are explicitely taken into account in the
self-consistent determination of the charges. Our model predicts cuboid cluster
structures, in agreement with previous experimental and theoretical results.
The effective charge transferred between magnesium and oxygen smoothly
increases from 1 to 2, with an estimated crossover size above 300 MgO
molecules