C-C bonding element and coordinate transformation for vibrational analysis of C60 nano-molecule

Pan Zeng, Xue Gui Yang, Jing Du

Research output: Contribution to journalArticle

Abstract

C60 is a new nano-molecule with many important physical and chemical properties. General Raman spectrum is used to measure the vibrational properties, which can identify the structure of its molecule and the bonding relationship between atoms. Based on the principle of molecular mechanics, the paper proposes a computational element to describe the force and energy relation of a C-C covalent bond, termed Carbon-Carbon Bonding Element (CCBE). Some focuses are put on the coordinate transformation of CCBE when modeling. The vibrational modes of C60 nano-molecule are investigated via CCBE. The resulted modes: Ag(1), Ag(2), Hg(1), are totally present, which are compared with those by group theory and Raman experiment. It is verified that the CCBE is an effective and practical method.

Original languageEnglish (US)
Pages (from-to)150-155
Number of pages6
JournalJisuan Lixue Xuebao/Chinese Journal of Computational Mechanics
Volume25
Issue number2
StatePublished - Apr 1 2008

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Coordinate Transformation
Carbon
Molecules
Chemical elements
Group theory
Molecular Mechanics
Raman Spectra
Molecular mechanics
Covalent bonds
Group Theory
Raman
Chemical properties
Raman scattering
Physical properties
Atoms
Energy
Modeling
Experiment

All Science Journal Classification (ASJC) codes

  • Computational Mechanics
  • Modeling and Simulation
  • Applied Mathematics

Cite this

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abstract = "C60 is a new nano-molecule with many important physical and chemical properties. General Raman spectrum is used to measure the vibrational properties, which can identify the structure of its molecule and the bonding relationship between atoms. Based on the principle of molecular mechanics, the paper proposes a computational element to describe the force and energy relation of a C-C covalent bond, termed Carbon-Carbon Bonding Element (CCBE). Some focuses are put on the coordinate transformation of CCBE when modeling. The vibrational modes of C60 nano-molecule are investigated via CCBE. The resulted modes: Ag(1), Ag(2), Hg(1), are totally present, which are compared with those by group theory and Raman experiment. It is verified that the CCBE is an effective and practical method.",
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C-C bonding element and coordinate transformation for vibrational analysis of C60 nano-molecule. / Zeng, Pan; Yang, Xue Gui; Du, Jing.

In: Jisuan Lixue Xuebao/Chinese Journal of Computational Mechanics, Vol. 25, No. 2, 01.04.2008, p. 150-155.

Research output: Contribution to journalArticle

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