Quantum Chemical Research on Carbon Clusters and Other Projects

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Laser vaporization studies have demonstrated the stability of a family of even-numbered carbon clusters ranging in size from about 38 to 150 atoms. It has been suggested that C60, the most prominent member of this family, has a hollow structure similar in shape and structure to a soccerball. MNDO calculations have confirmed the vibrational stability of this structure and have shown it to be energetically stable relative to silmilarly sized graphite chips and other competing structures. Additional MNDO calculations have indicated stability for spheroidal C40, C50, and C70 clusters. This project involves a systematic search for stable spheroidal structures for the remaining even-numbered carbon clusters. The MNDO caculations will be preceded by graph theoretical analysis to see which ring combinations are topologically possible, and by Huckel calculations to see which are likely to have closed shell electronic structures. Hollow carbon clusters of the type described above may play a role in the formation of soot and the transportation of other molecules in interstellar space, and may lead to novel lubricants. A fundamental understanding of these structures is needed and is addressed by this project. Moreover, the project will also benefit the infrastructure of U.S. science by providing exposure of talented undergraduates to advanced computing techniques and equipment.