Abstract
The encapsulation process of C60 clusters into single-walled carbon nanotubes (SWNT) in supercritical carbon dioxide (scCO2) and carbon disulfide (CS2) has been simulated. In scCO2, C60 molecules usually form cluster and the C60 molecules from the cluster is able to, spontaneously and step by step, encapsulate into SWNT. However, in CS2, no C60 cluster is formed and no encapsulation of C60 can be observed. The simulation result provides a theoretical support on the experimental hypothesis that C60 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 C60 cluster insertion has been computed in order to understand the molecular origin of the process.
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