Abstract

Small aluminium clusters as fragments of fcc lattice have been studied from an ab initio point of view. Complete geometry optimizations have been carried out at the fourth-order many-body perturbation theory level. Resulting geometric and electronic structure data have been compared with other results available in the literature. Possible clusters have been identified for future studies of chemisorption of different molecules on the aluminium surface. For the (100) surface is a `good' cluster, while for the (110) surface (5, 0) appears to be a `good' cluster. For the (111) surface, (3, 3, 2) appears to be an ideal cluster for future studies of chemisorption.

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