Analysis of C 60 doping with gallium, indium and phosphorus using Semiempirical molecular modelling

Medhat Ibrahim*, Hanan El-Haes, A. F. Jalbout, Ali Jameel Hameed, A. De Leon

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

Semiempirical molecular orbital calculations, using the Parametric Method 3 were used to evaluate structural features and vibrational spectra of C 60,. The results were compared to the semiempirical results for C 60 system doped with Ga, In and P respectively. The effect of doping is discussed in terms of the change in the C-C bond lengths, net atomic charge distribution, total dipole moment and final heat of formation. The obtained results indicate that the C-C bonds are enlarged as a result of doping. The doping affects also atomic charge distribution and increases the value of the total dipole moment. Another result of doping is the presence of a new band in vibrational spectra of doped fullerenes.

Original languageEnglish
Pages (from-to)85-88
Number of pages4
JournalJournal of Computational and Theoretical Nanoscience
Volume6
Issue number1
DOIs
StatePublished - Jan 2009
Externally publishedYes

Keywords

  • C
  • Hetero-fullerenes
  • Pm3

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