"

Cookies ussage consent

Our site saves small pieces of text information (cookies) on your device in order to deliver better content and for statistical purposes. You can disable the usage of cookies by changing the settings of your browser. By browsing our site without changing the browser settings you grant us permission to store that information on your device.

I agree, do not show this message again.

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

S.-H. SUH1,* , J.-Y. BAE1, S.-W. JEONG1, K.-K. PARK2, I. BAKÓ3, V. CHIHAIA4,*

Affiliation

  1. Department of Chemical Engineering, Keimyung University, Daegu 704-701, Korea
  2. Department of Pathology, Catholic University of Daegu, Daegu 705-718, Korea
  3. Chemical Research Center, Hungarian Academy of Sciences, Budapest, PF 17, 1525, Hungary
  4. Institute of Physical Chemistry “Ilie Murgulescu”, Spl. Independentei 202, Bucharest 060021, Romania

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..

Keywords

Higher fullerene C84, Complementary units, Geometric structure.

Submitted at: March 15, 2010
Accepted at: May 26, 2010

Citation

S.-H. SUH, J.-Y. BAE, S.-W. JEONG, K.-K. PARK, I. BAKÓ, V. CHIHAIA, The effect of complementary units on the stability of higher fullerenes C84, Journal of Optoelectronics and Advanced Materials Vol. 12, Iss. 5, pp. 1139-1146 (2010)