Large-scale ab initio SCF and MP2 methods were used to study the chemisorption of aluminum atoms on a graphite surface, using different cluster models for the graphite. The models were all of “single-sheet” type, having their peripheral bonds saturated with hydrogen, and could be formally viewed as condensed, poly-aromatic hydrocarbon radicals. Non-planar models were considered, reflecting the corrugation of a clean graphite surface evidenced by scanning tunnelling microscopy experiments. The tendency for these clusters to form bonds with an aluminum atom depends strongly on the non-planarity of the cluster.

Chemisorption of Aluminum Atoms on a Graphite Surface - Cluster Convergence and Effects of Surface Reconstruction. S.Srivastava, J.Almlöf: Surface Science, 1992, 274[1], 113-9