Crossover between ionic/covalent and pure ionic bonding in magnesium oxyde clusters
Abstract
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.
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