Abstract
Calculations of the minimal (with an Si/sub 2/O/sub 4/ composition) orbitally stoichiometric-cluster (OSC) and cyclic-cluster (CC) models of the structure of silica have been carried out by the CNDO/SW method with consideration of the interaction with the crystal-chemical environment. A comparative analysis of the models and the closeness of the results of the calculation of their one-electron states indicate that the OSC model may be treated as a quasi-cyclic model and that its states may be related approximately to the band states of the solid. This provides some basis to use OSC models in cases in which the use of the CC model is difficult (e.g., for the simulation of solids with a complex structure or surfaces of three-dimensional crystals).
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