Molecular simulation of spontaneous encapsulation of C-60 cluster into single-walled carbon nanotubes

SY Liu and LJ Tang and XN Yang, MATERIALS LETTERS, 128, 400-403 (2014).

DOI: 10.1016/j.matlet.2014.04.188

The encapsulation process of C-60 clusters into single-walled carbon nanotubes (SWNT) in supercritical carbon dioxide (scCO(2)) and carbon disulfide (CS2) has been simulated. In ScCO2, Cat molecules usually form cluster and the C-60 molecules from the cluster is able to, spontaneously and step by step, encapsulate into SWNT. However, in CS2, no C-60 cluster is formed and no encapsulation of C-60 can be observed. The simulation result provides a theoretical support on the experimental hypothesis that C-60 cluster formation is beneficial for the filling of SWNTs in solution. However, our simulation suggests that it is not prerequisite to avoid the solvent insertion during the encapsulation, which is in contrast with the previous conclusion. The thermodynamic free energy in the C-60 cluster insertion has been computed in order to understand the molecular origin of the process. (C) 2014 Elsevier B.V. All rights reserved.

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