Single-walled carbon nanotubes and C60 encapsulated by a molecular macrocycle

Computational simulations of macrocycle-encapsulated single-walled carbon nanotubes (SWNTs) and C-60 are reported. A molecular mechanical force field method has been used to calculate the physical properties of these complexes. The calculation shows that the macrocycle-encapsulated SWNTs and C-60 are more stable than free SWNTs and C-60, When macrocycles are bound to SWNTs, energetically stable well regions have been observed. The energetic and dipolar changes of an armchair SWNT upon binding by a macrocycle are different from those of a zigzag SWNT. SWNTs with pentagon-heptagon defects are compared with normal SWNTs. Calculated large energetic stabilization in a water environment suggests that wrapping inorganic macrocycles around SWNTs can promote the solubility of SWNTs.