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

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

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
Volume446
Issue number1-3
DOIs
StatePublished - Sep 26 2007

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molecular properties
Nanotubes
Fullerenes
nanotubes
fullerenes
Vibrational spectra
Charge density
Binding energy
binding energy
harmonics
interactions

ASJC Scopus subject areas

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

Cite this

Computational study of molecular properties of aggregates of C60 and (16, 0) zigzag nanotube. / Witek, Henryk A.; Trzaskowski, Bartosz; Małolepsza, Edyta; Morokuma, Keiji; Adamowicz, Ludwik.

In: Chemical Physics Letters, Vol. 446, No. 1-3, 26.09.2007, p. 87-91.

Research output: Contribution to journalArticle

Witek, Henryk A. ; Trzaskowski, Bartosz ; Małolepsza, Edyta ; Morokuma, Keiji ; Adamowicz, Ludwik. / Computational study of molecular properties of aggregates of C60 and (16, 0) zigzag nanotube. In: Chemical Physics Letters. 2007 ; Vol. 446, No. 1-3. pp. 87-91.
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