, Volume 52, Issue 1-3, pp 55-58
Date: 24 Jan 2009

Modelling singly ionized coronene clusters

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Abstract

We introduce a model combining a density functional based tight-binding method with a configuration interaction like scheme to treat charge delocalization in ionized molecular clusters. As an application, we determine the size-evolution of some properties of stack coronene clusters, namely charge delocalization, binding energies and ionization potentials.