NSF-EC Activity: Experimental and Theoretical Studies of Intercalated and Intracalated Carbon Nanotubes

纳米管的内在结构和化学结构提供了一个框架，在此基础上可以建立重要的功能纳米级系统。在宾夕法尼亚大学，我们发现并生产了杂化材料，在杂化材料中，分子被引入纳米管的管腔中，以赋予新的和改进的功能。第一个是包裹在单壁碳纳米管中的一维C(60)分子链。这些分子在管内具有很高的流动性，为一维体系的实验和理论研究提供了理想的基础。最近我们已经证明了我们的合成方法是通用的，我们已经在纳米管中加入了碱金属K和CS，以及内面体分子La(2)@C(60)。这可能会带来重要的结果。例如，计算预测，当纳米管含有C(60)链时，其拉伸模数会大大增加。此外，这些系统还可能应用于氢存储和锂电池。一个令人兴奋的前景是利用纳米管作为纳米级的反应室来制备亚稳态分子。%我们的理论程序首先建立了石墨烯和富勒烯结构之间的分子间势，然后应用一维统计力学分析了富勒烯链在纳米管中的聚集和一维状态方程。

The intrinsic structure and chemistry of nanotubes provide a framework upon which important functional nanoscale systems can be built. At the University of Pennsylvania, we are discovered and produced hybrid materials in which molecules are introduced into the lumen of nanotubes to impart new and improved functionality. The first of these was one-dimensional chains of C(60) molecules encapsulated in single-wall carbon nanotubes. The molecules were shown to be highly mobile within the tubes and therefore provide an ideal basis for the experimental and theoretical study of one-dimensional systems. We have recently shown that our synthesis methods are general and we have incorporated the alkali metals K and CS, and the endohedral molecule La(2)@C(60), inside of nanotubes. This can lead to important results. For example, calculations predict that the tensile modulus of nanotubes is greatly increased when they contain chains of C(60). Also, there are possible applications of these systems to hydrogen storage and Li-based batteries. An exciting prospect is the use of nanotubes as nanoscale reaction chambers to produce metastable molecules.%%%Our theory program first developed the intermolecular potentials among graphitic and fullerene structures and then applied one-dimensional statistical mechanics to analyze the clustering and one-dimensional equation of state of fullerene chains within nanotubes.