Computational investingation for Raman vibration modes of C60 molecule

Pan Zeng, Xue Gui Yang, Jing Du

Research output: Contribution to journalArticle

Abstract

Vibrational property of a molecule is of importance to identify the micro-structure of a matter. Raman spectra can correctly indicate the resonance frequencies of molecular vibration with polarized characters. Although the experiments can provide the resonance frequencies, the modes of molecular vibration can not be measured by experiment. Only theoretical or computational analyses can be used to investigate the vibrational modes. Group theory is a common tool to deal with this issue, but with very complicated procedure and more skills. Based upon the principle of molecular mechanics, the paper develops a computational element to describe the force-energy relation of a C-C covalent bond, called Carbon-Carbon Bonding Element (CCBE). This element is used to model the C60 molecule and compute its vibrational modes. The total modes corresponding to Raman spectra are presented. The resulting resonance frequencies are compared to experiments with a good agreement. The reasonable force constants of C-C bond are given. The research results show that the CCBE is an effective and practical method.

Original languageEnglish (US)
Pages (from-to)185-188
Number of pages4
JournalZhendong Gongcheng Xuebao/Journal of Vibration Engineering
Volume20
Issue number2
StatePublished - Apr 1 2007

Fingerprint

vibration mode
Chemical elements
Molecular vibrations
Molecules
Carbon
carbon
Raman scattering
molecules
Raman spectra
Group theory
vibration
Molecular mechanics
Covalent bonds
group theory
Experiments
covalent bonds
microstructure
Microstructure
energy

All Science Journal Classification (ASJC) codes

  • Civil and Structural Engineering
  • Aerospace Engineering
  • Mechanics of Materials
  • Acoustics and Ultrasonics
  • Mechanical Engineering

Cite this

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Computational investingation for Raman vibration modes of C60 molecule. / Zeng, Pan; Yang, Xue Gui; Du, Jing.

In: Zhendong Gongcheng Xuebao/Journal of Vibration Engineering, Vol. 20, No. 2, 01.04.2007, p. 185-188.

Research output: Contribution to journalArticle

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