Abstract
Atomic chemisorption on the basal plane of graphite has been modelled with a finite-size cluster of carbon atoms. The interaction with an A1 atom has been studied extensively using different computational methods, involving large basis sets and electron correlation. The non-planarity of a clean graphite surface is found to be a very important factor determining the most stable chemisorption site, as well as the chemisorption bond energy. The large reconstruction of the graphite surface in the presence of an A1 atom is a striking result of this study.
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