Jaroslav Koutecky

Some comments on the stable forms of small alkali metal clusters

Some general rules on the stable geometrical forms of small alkali metal cluster are formulated and rationalised. The agreement of results of recent quantum chemical investigations, which significantly differ in the methods employed, document the general validity of these rules.

Methods for Surface Quantum Chemistry

If we look at the crystal as at the big molecule with principally identical interaction rules among constituent parts, it is natural to adopt and if necessary to adapt the quantum chemical concepts and methods in order to describe the chemical properties of a solid. The chemical point of view can be particulary useful for the theory of electronic structure of the surface because the environment of the surface atoms is inbetween the surroundings of the atoms in the molecule and that of the atoms in the bulk of the crystal. Therefore, the quantum chemistry concepts are useful for description of physical properties of clean surfaces. In the theory of chemisorption and catalysis the use of quantum chemical concepts is obviously necessary for the reason that one or more partners involved are normal chemical species. Therefore, the common method to handle both molecules and a crystal surface is needed.