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Cluster nature and packing effects on the solvation features of single-wall carbon nanotubes

F. Torrens and G. Castellano
Universitat de Valencia, ES

solubity of carbon nanotubes, bundlet and droplet models for clusters

The existence of clusters of single-wall carbon nanotubes (SWNTs) in solvents is discussed. A developed theory based on a bundlet model for clusters describes the distribution function by size. Comparison of the calculated solubility with experiment permits characterizing SWNT-surrounding interaction. The behaviour of fullerenes and SWNTs shows peculiarities, e.g., their tendency to form clusters consisting of a number of fullerenes or SWNTs. SWNT-solvent interaction energy is proportional to the surface of the former, and independent of the relative orientation of solvent molecules. The phenomena have a unified explanation in the framework of the bundlet model of a cluster: the free energy of an SWNT in a cluster is combined from two components, a volume (proportional to the number of molecules n in a cluster) and a surface one [proportional to n^(1/2)]. Both single- and complete-linkage cluster analyses (CAs) of the packing properties of objects allow classifying these properties and agree. Principal components analysis of the packing properties and CA of the objects permit classifying them and agree. The packing objects, clusters and other systems with short-range interaction, are grouped into three classes. The bundlet model for clusters enables describing distribution function of SWNT clusters by size.

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