Fullerenes and Silicon Clusters: Structures, Electronic Properties, and Dynamics

In these lectures I wish to give a brief and critical overview of the state-of-the-art calculations of the structural, electronic, and dynamical properties of fullerenes and clusters, with emphasis on fullerene derivatives and silicon clusters. The accent will be on the comparison of different methods and especially on the comparison of theory and experiment.

Regarding fullerenes: I enclose two recent reviews, one that will appear in Annual Review of Physical Chemistry and one on metallofullerenes currently in press for Appl. Phys. A, written in collaboration with Alessandro Curioni.

Regarding silicon clusters: my lectures will be based on published literature (see especially U. Röthlisberger, W. Andreoni, and M. Parrinello, Phys. Rev. Lett. 72, 665-668, 1994) as well as on recent results obtained for their electronic properties. During the past ten years, small silicon clusters have been used as test cases for a number of computational approaches, especially aimed to determine their ``equilibrium'' structures. In spite of this, the diversity of the proposals that are still accepted and ``put forward'' for these geometries is striking. Unfortunately there are no experiments that can directly probe the structure of a cluster in beam. I shall, however, present a critical overview of the results of the calculations and of the experimental data available so far on ``free'' silicon clusters. The discussion of size effects on the electronic properties will be extended to novel silicon-cluster-based materials and also to porous silicon.