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Abstract
A nomenclature system is presented that can be applied to a range of spherical, tubular and planar structures. The starting point in this system is determined using semi-empirical calculations that establish the atomic charge of all species. This method accommodates all elements, different substitution patterns (i.e., endo and exohedral in spherical and tubular structures) and planar structures that represent the border between molecules and materials. Many of these structures currently exist in the forms of fullerenes, carbon nanotubes and graphene structures, but the method is not limited to carbon atoms. This nomenclature system is based on the numerical position of an atom or functional group in body of the structure or its substitution pattern. Several structures including a fullerene (C72), substituted aza-fullerene, a functionalized graphene sheet and a spherical boron nitride structure are used to demonstrate the utility of the new nomenclature system.
Acknowledgements
We thank Wavefunction, Inc. (California, USA) for its academic enrichment grant. We would also like to thanks VSU's information technology department (Annon Beepath, Clayton Brady, Joe Newton), VSU's chemistry department, VSU's faculty development and CAR funds for their various levels of support. Reinhold Hetzel would like to thank both VSU's Center for International Programs (Dr. Ivan Nikolov, David Starling) and his host institution, University of Graz, Austria. The VSU-QEP program (Dr. Jim LaPlant, Dr. Jane Kinney) is thanked for supporting this work.