Adsorption of molecules on polymers. I. A general analysis in terms of the green matrix version of the local-impurity SCF approach

Abstract

The SCF local-impurity formalism of ref. [1] is extended, to cover also more easily adsorption, into a more general Green function formalism. Successive next-neighbors corrections to the strictly local perturbation are introduced in an iterative scheme. That scheme applies in particular to the propagation of the local perturbation caused by the iterations needed to reach self-consistency. It is shown that the Green matrix approach also makes possible an analysis of changes in the density of states and electron populations. Finally, the central computational problem — the computation of the unperturbed Green matrix — is discussed and illustrated by model calculations.