Molecular vibrational modes of C60 and C70 via finite element method

Jing Du, Zeng Pan

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Molecular vibration spectra are of great significance in the study of molecular structures and characters. A widely-used analytical method of structural mechanics, finite element method, is imported into the domain of micro-scaled molecular spectra. The vibrational modes of fullerenes C60 and C70 are calculated depending on uniform carbon-carbon bonding elements, each of which has three force constants that are determined by fitting the C60 Raman spectra experimental data and one ratio factor which is the bond lengths ratio between the single and double bonds. The computational result shows reasonable agreement with both calculated and experimental results published before.

Original languageEnglish (US)
Pages (from-to)948-954
Number of pages7
JournalEuropean Journal of Mechanics, A/Solids
Volume28
Issue number5
DOIs
StatePublished - Sep 1 2009

Fingerprint

vibration mode
finite element method
Carbon
Finite Element Method
Molecular vibrations
Finite element method
molecular spectra
Structural Mechanics
Raman Spectra
Fullerenes
carbon
Bond length
Analytical Methods
Chemical elements
Molecular structure
fullerenes
Raman scattering
Computational Results
Mechanics
molecular structure

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Mathematical Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Physics and Astronomy(all)

Cite this

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abstract = "Molecular vibration spectra are of great significance in the study of molecular structures and characters. A widely-used analytical method of structural mechanics, finite element method, is imported into the domain of micro-scaled molecular spectra. The vibrational modes of fullerenes C60 and C70 are calculated depending on uniform carbon-carbon bonding elements, each of which has three force constants that are determined by fitting the C60 Raman spectra experimental data and one ratio factor which is the bond lengths ratio between the single and double bonds. The computational result shows reasonable agreement with both calculated and experimental results published before.",
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Molecular vibrational modes of C60 and C70 via finite element method. / Du, Jing; Pan, Zeng.

In: European Journal of Mechanics, A/Solids, Vol. 28, No. 5, 01.09.2009, p. 948-954.

Research output: Contribution to journalArticle

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AU - Pan, Zeng

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AB - Molecular vibration spectra are of great significance in the study of molecular structures and characters. A widely-used analytical method of structural mechanics, finite element method, is imported into the domain of micro-scaled molecular spectra. The vibrational modes of fullerenes C60 and C70 are calculated depending on uniform carbon-carbon bonding elements, each of which has three force constants that are determined by fitting the C60 Raman spectra experimental data and one ratio factor which is the bond lengths ratio between the single and double bonds. The computational result shows reasonable agreement with both calculated and experimental results published before.

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