Molecular packing of fullerenes inside single-walled carbon nanotubes

K. Ran, X. Mi, Z. J. Shi, Q. Chen, Y. F. Shi, J. M. Zuo

Research output: Contribution to journalArticlepeer-review


We report a first electron diffraction study of the C 60s packing inside individual single-walled carbon nanotubes (C 60s at SWCNT or peapod). Diffraction patterns from a single peapod were recorded using a nanometer-sized electron beam at 80 kV. Determination of the peapod structure, including the diameter (D) and chiral angle of the SWCNT, and the average spacing between C 60s along the tube direction (Z C60) are performed. The determined Z C60 increases from around 9.03 to 9.69 Å as D increases from around 14.17 to 14.38 Å, while in large diameter SWCNTs with D larger than 14.5 Å, a significant reduction in Z C60 takes place. Molecular dynamics (MD) simulations reproduce the same reduction in Z C60, due to the well-known linear-to-zigzag transition. More importantly, prior to the linear-to-zigzag transition, a 1D-to-3D transition of C 60s configuration is predicted. The resulting expansion of accessible volume is likely to contribute to the observed increasing Z C60 as a function of increasing SWCNT diameter before D reaching 14.5 Å.

Original languageEnglish (US)
Pages (from-to)5450-5457
Number of pages8
Issue number15
StatePublished - Dec 2012

ASJC Scopus subject areas

  • General Chemistry
  • General Materials Science


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