Computational notes on the analysis of C 59-Zn, C 59-Cd and C 59-Hg fullerenes

Medhat Ibrahim*, Hanan El-Haes, A. F. Jalbout, Ahmed A.I. Khalil, A. De Leon

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

Heavy metals doped fullerenes systems are known as unstable structures. Accordingly semiempir- ical molecular orbital calculations were used to evaluate structural features and vibrational spectra of C 60 as well as C 59-Zn, C 59-Cd, and C 59-Hg 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 as well as other thermo-chemical parameters. The obtained results indicate that both molecular dimensions and C-C bonds are increased 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 new bands in vibrational spectra of doped fullerenes which attributed to M-C vibrations; where M is the Zn, Cd and Hg respectively.

Original languageEnglish
Pages (from-to)80-84
Number of pages5
JournalJournal of Computational and Theoretical Nanoscience
Volume6
Issue number1
DOIs
StatePublished - Jan 2009
Externally publishedYes

Keywords

  • C
  • C -Cd
  • C -Zn
  • C -hg and pm3
  • Hetero-fullerens

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