Quantum Chemical Research on Carbon Clusters and Other Projects

碳团簇量子化学研究等项目

• 批准号: 8703285
• 负责人: Richard Stanton
• 金额: $ 3.39万
• 依托单位: Canisius College
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1987
• 资助国家: 美国
• 起止时间: 1987-06-01 至 1989-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8703285&HistoricalAwards=false
• 关键词: Quantum; Chemical; Research; Carbon; Clusters

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.

激光汽化研究证明了偶数碳簇家族的稳定性，其大小范围为约 38 至 150 个原子。 有人认为，C60 是该家族中最著名的成员，具有形状和结构类似于足球的中空结构。 MNDO 计算证实了该结构的振动稳定性，并表明其相对于类似尺寸的石墨片和其他竞争结构具有能量稳定性。 额外的 MNDO 计算表明球状 C40、C50 和 C70 团簇的稳定性。 该项目涉及系统地寻找剩余偶数碳簇的稳定球状结构。 MNDO 计算之前将进行图论分析，以了解哪些环组合在拓扑上是可能的，并通过休克尔计算来了解哪些可能具有闭壳电子结构。 上述类型的中空碳簇可能在烟灰的形成和星际空间中其他分子的运输中发挥作用，并可能产生新型润滑剂。 本项目需要对这些结构有一个基本的了解并解决这一问题。 此外，该项目还将让有才华的本科生接触先进的计算技术和设备，从而使美国科学基础设施受益。