The effect of complementary units on the stability of higher fullerenes C84

S. H. Suh, J. Y. Bae, S. W. Jeong, K. K. Park, I. Bakó, V. Chihaia

Research output: Contribution to journalArticle

Abstract

We have studied the influence of so-called complementary units on the stability of the 24 IPR isomers of the fullerene C84. The equilibrium geometries are obtained by optimization in the density functional theory scheme B3LYP using the basis set 3-21G. It was found by Hückel Molecular Orbital calculations, based on the values of the resonance integrals evaluated in the POAV/3D-HMO method, that the energy of higher fullerenes C84 increases with 5.1 kcal/mol for each β=18.0 kcal/mol of the HMO π-energy corresponding to the complementary units. It was attributed 8.7 kcal/mol to the π-energy for each isolated carbon atom C1 part of the complementary units. We have established that the most stable C84 isomers have small planarity and that the complementary units do not contain isolated carbon atoms (C1 units). We explain the exceptional stability of the two isomers of C84 confirmed experimentally by the low stabilization energies of their complementary units.

Original languageEnglish
Pages (from-to)1139-1146
Number of pages8
JournalJournal of Optoelectronics and Advanced Materials
Volume12
Issue number5
Publication statusPublished - May 1 2010

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Keywords

  • Complementary units
  • Geometric structure
  • Higher fullerene C

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

Cite this

Suh, S. H., Bae, J. Y., Jeong, S. W., Park, K. K., Bakó, I., & Chihaia, V. (2010). The effect of complementary units on the stability of higher fullerenes C84. Journal of Optoelectronics and Advanced Materials, 12(5), 1139-1146.