Quantum Chemical Research on Carbon Clusters and Other Projects

激光汽化研究已经证明了 一个偶数碳簇的家族，大小从 大约38到150个原子。 有人建议，C60，最 这个家族的一个重要成员，有一个中空的结构， 在形状和结构上与足球相似。 MNDO计算具有 证实了这种结构的振动稳定性， 表明它相对于相似大小的 石墨片和其他竞争结构。 其他MNDO 计算已经表明了球状C40，C50， 和C70集群。 该项目涉及系统的搜索， 稳定的球状结构， 碳团簇 MNDO计算之前将给出图 理论分析，看看哪些环组合是 拓扑上可能的，并通过休克尔计算，看看 可能具有封闭的壳层电子结构。 上述类型的中空碳簇可以发挥 在烟尘的形成和其他物质的运输中起作用 星际空间中的分子，并可能导致新的 润滑剂. 对这些结构的基本理解是 这是需要的，也是这个项目需要解决的。 此外，该项目 也将有利于美国科学的基础设施， 有才华的本科生接触先进的计算 技术和设备。

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.