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A quantum chemistry study for possible sulfur adsorbate structures on the basal plane of graphite clusters has been made using the MNDO method. The potential energy curves showed the possible formation of S atoms, sulfur dimer and trimer adsorbates on top and bridge substrate positions, whereas neither sulfur atom, dimer, nor trimer adsorption binding to hollow position could be formed. Results gave support to a recently reported interpretation for sulfur atom adsorption on the basal plane of graphite based upon scanning tunneling microscopy data.

A Quantum Chemistry Approach to Possible Sulfur Adsorbate Structures on the Basal Plane of Graphite Clusters