Chemical Physics Letters, Vol.494, No.4-6, 287-288, 2010
A simple model for the estimation of charge accumulation in amorphous selenium
Based on bond angle an elementary atomic triad model is proposed for the estimation of atomic charge accumulation inside distorted selenium chains. The calculated charges applying this model are in a good correlation with charge accumulations on selenium atoms derived by the Hartree-Fock ab initio method. Using this model the distribution of atomic charge accumulation is estimated in amorphous selenium. (C) 2010 Elsevier B. V. All rights reserved.