Electronic Structure and Properties of Small Al and Ge Clusters

Stabilities, geometries and electronic structures of Al n ( n = 3–5) and Ge m ( m = 3–6) clusters have been determined by means of pseudopotential MRD CI calculations. Most stable Al clusters are characterized by high spin multiplicities and can be considered as deformed sections of the Al fcc crystal lattice. On the contrary, most favoured Ge clusters have singlet ground states and geometrical structures which cannot be identified as parts of the diamond‐like Ge crystal lattice. – The differences in the properties of Al and Ge clusters can be rationalized on the basis of their respective electronic structures.