Another look at organic/metal interfaces: Correlation with experiment

COLL 233

Marija L Mihajlovic, Faculty of Physical Chemistry, University of Belgrade, Studentski Trg 12-16, Belgrade, 11000, Yugoslavia and Petar M Mitrasinovic, petar.mitrasinovic@cms.bg.ac.yu, Department of Information Technologies and Artificial Intelligence, Center for Multidisciplinary Studies, University of Belgrade, Kneza Viseslava 1, Belgrade, 11030, Yugoslavia.
The topological features of the electron density at the bond critical point (BCP), such as the Laplacian and ellipticity, were previously established as a determinative factor of the nature of a specific interfacial interaction. Herein, a general methodology for the determination of the nature of the interfacial interactions is proposed by investigating the changes of organic/metal BC 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. The calculated electron densities at the AN/Cun BCPs are shown to be well-correlated with the experimentally determined electronic affinities and ionization potentials of the Cun clusters.
 

Fundamental Research in Colloid and Surface Chemistry
6:00 PM-8:00 PM, Monday, August 20, 2007 BCEC -- East Registration, Poster

Division of Colloid & Surface Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007