A quantum-chemical method has been developed to determine charge fluctuations in finite aperiodic clusters of amorphous silicon. Calculated atomic net charges are in a close linear relationship to bond-angle distortions involving first and second neighbors. Applying this relationship to a continuous-random-network model of 216 silicon atoms proposed by Wooten et al., we obtained 0.021 electron units for the rms deviation from charge neutrality.

• Received 21 December 1987

DOI:https://doi.org/10.1103/PhysRevB.37.9069