Authors: P.M. Mitrasinovic
Affilation: Center for Multidisciplinary Studies, University of Belgrade, Yugoslavia
Pages: 205 - 208
Keywords: electron density, quantum theory of atoms in molecules (QTAIM), bond critical point, organic/metal interfacial interaction, electronic affinity
A general methodology for the determination of the nature of the interfacial interactions is proposed by investigating the changes of the organic/metal bond critical parameters as consequences of both increasing the size and changing the shape of the metal surfaces. In particular, the adsorption of acrylonitrile (AN) on the model copper (Cu) clusters (Cun, n = 9-14,16,18,20) simulating the actual Cu(100) surface is analyzed. Several statistical models with their goodness of fitting the data obtained by use of the topological analysis of the charge density at the AN/Cun BCPs are reported. In this way the extrapolation of the nature of the AN/Cu(100)-bonded interaction becomes possible. The dipole moment, as a chemical descriptor arising directly from the electron density distribution in each of the model systems, is shown to be well-correlated with the experimentally determined ionization potentials of the Cun clusters. As the proposed methodology is independent of the scale and size of particular molecular components, its potential applications in changing and tuning the finest details of charge transfer taking place in the donor-acceptor complexes at the nanoscale is quite certain.