Computational study of molecular properties of aggregates of C60 and (16, 0) zigzag nanotube

Henryk A. Witek, Bartosz Trzaskowski, Edyta Małolepsza, Keiji Morokuma, Ludwik Adamowicz

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Molecular properties for two aggregates of C60 and a (16, 0) zigzag nanotube: (a) C60 encapsulated in the nanotube, (b) C60 attached to the outer wall of the nanotube, are studied using the self-consistent charge density-functional tight-binding method with additional dispersion correction. The binding energy for the encapsulated fullerene is -108.3 kcal/mol and for the attached fullerene, only -20.3 kcal/mol. The harmonic vibrational frequencies of the aggregates are found to be almost identical to those obtained for the non-interacting system. Very small extent of the changes upon interaction may pose a challenge to study the aggregated structures using experimental spectroscopic methods.

Original languageEnglish (US)
Pages (from-to)87-91
Number of pages5
JournalChemical Physics Letters
Issue number1-3
Publication statusPublished - Sep 26 2007


ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces
  • Condensed Matter Physics

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