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

Jwa Min Nam*, Mark A. Ratner, Xiaogang Liu, Chad A. Mirkin

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Scopus citations


Computational simulations of macrocycle-encapsulated single-walled carbon nanotubes (SWNTs) and C60 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 C60 are more stable than free SWNTs and C60. 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.

Original languageEnglish (US)
Pages (from-to)4705-4710
Number of pages6
JournalJournal of Physical Chemistry B
Issue number20
StatePublished - May 22 2003

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


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