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AbstractAbstract
[en] Semi-empirical molecular-orbital theory is used to calculate the bonding in a cluster of two SiO4 tetrahedra, with the outer bonds saturated with pseudo-hydrogen atoms. The basic properties of the cluster, bond energies and band gap are calculated using a very simple parameterisation scheme. The resulting cluster is used to study the rebonding that occurs when an oxygen vacancy is created. It is suggested that a vacancy model is capable of producing the observed differences between quartz and vitreous silica, and the calculations show that the compaction effect observed in the glass is of a magnitude compatible with the relaxations around the vacancy. More detailed lattice models will be needed to examine this mechanism further. (author)
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Nov 1978; 15 p; ISBN 0-70-580690-1;
; Also available from H.M. Stationery Office, price Pound1.00

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