Bond energies for molecules, clusters, and deposit systems.
A new approach is suggested to the assignment of bond energies in molecules and clusters. It uses a shareholder principle for the redistribution of the shifts in atomic energies, which arise in a molecule, on the bonds. The scheme is directly suitable for semiempirical methods, where only one- and two-center terms occur. MSINDO calculations are performed to demonstrate the suitability of the approach for molecules and clusters. As an application the bonding in a deposit system is analyzed for the case of copper on magnesium oxide. It is found that copper atoms do not only bind to the preferred oxygen sites but also substantially to the magnesium sites. The copper-copper bonds are the strongest and will determine the structure of copper clusters on magnesium oxide surfaces.
Jug
Karl
K
Theoretische Chemie, Universität Hannover, Am Kleinen Felde 30, 30167 Hannover, Germany. jug@mbox.theochem.uni-hannover.de
Geudtner
Gerald
G