Theoretical INDO Investigation of the Electronic Structure of Aluminium Clusters

A modified version of the semiempirical INDO method is developed and applied to the study of the electronic properties of Al clusters. The method is able to reproduce in a satisfactory manner the basic features of low‐nuclearity Al clusters as determined by ab initio calculations and can be considered reliable for the study of larger aggregates. In addition, the method can be adopted in a preliminary search of the geometry–energy hypersurface in order to select a few “probable” topologies to be investigated in more detail with rigorous quantum chemical approaches.