Abstract
The semiclassical molecular dynamics simulation method proposed earlier for studying ionic–covalent oxide systems is applied to small noncrystalline silica clusters. The internal energy comprises the contributions from the ionization energy of silicon, electron affinity of oxygen, Coulombic interaction, repulsion between ionic shells, and covalent interaction. The ionic charges are computed by minimizing the potential energy at each simulation step. Taking into account the intermediate type of bonding improves agreement with experimental density and energy data. The computed excess surface energy of silica clusters is almost independent of cluster size and is in reasonable agreement with the experimentally determined surface tension of liquid silica. At a distance of several nanometers, the interaction between silica clusters is very weak.
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