Calculation of the heat capacities of solid phase buckminsterfullerene using semi-empirical methods

G. R. Vakili-Nezhaad*, M. Hamedanian, M. Ghomashi

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Calculation of vibrational spectra for the large molecule of fullerene, C60, has been carried out by efficient quantum mechanical methods. In this work the ab initio calculation methods which have been chosen were GAUSSIAN 98 program with the STO-3G basis set and HYPER 7 program with PM3 and AMI. The heat capacity at constant volume has been calculated based on the separation of the vibrational spectrum into group and molecular vibrations. Also the heat capacity at constant pressure was obtained by the modified equation of Nernst-Lindemann.

Original languageEnglish
Title of host publicationAIP Conference Proceedings
Pages19-21
Number of pages3
Volume929
DOIs
Publication statusPublished - 2007
EventNANOTECHNOLOGY AND ITS APPLICATIONS: First Sharjah International Conference on Nanotechnology and Its Applications - Sharjah, United Arab Emirates
Duration: Apr 10 2007Apr 12 2007

Other

OtherNANOTECHNOLOGY AND ITS APPLICATIONS: First Sharjah International Conference on Nanotechnology and Its Applications
CountryUnited Arab Emirates
CitySharjah
Period4/10/074/12/07

Keywords

  • Computational methods
  • Fullerene
  • Specific heat

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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