Structure and stability of C13 carbon clusters

R. Bleil, F. M. Tao, S. Kais

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

The electronic energies and geometries of the 1Ag ring and the 1Σ+ g linear isomers of C13 have been computed and compared at the HF, MP2 and DFT levels. Previous DFT calculations predicted the ring to be more stable than the linear form by about 20-30 kcal mol, which is in apparent conflict with a recent experiment by Saykally and co-workers in which only the stable 1Σ+ g linear C13 is detected. We found that the inclusion of the correlation energy at the MP2 level reduces the energy difference to just 6.8 kcal mol. Thermodynamic analysis gives an estimated ratio of ring to chain tobe 64 to 1 at 298.15 K, but 1.4 to 1 at 4000 K in favor of the chain.

Original languageEnglish
Pages (from-to)491-494
Number of pages4
JournalChemical Physics Letters
Volume229
Issue number4-5
Publication statusPublished - 4 Nov 1994
Externally publishedYes

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Carbon clusters
Discrete Fourier transforms
carbon
rings
Isomers
Thermodynamics
Geometry
energy
isomers
inclusions
thermodynamics
Experiments
geometry
electronics

ASJC Scopus subject areas

  • Surfaces and Interfaces
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry

Cite this

Structure and stability of C13 carbon clusters. / Bleil, R.; Tao, F. M.; Kais, S.

In: Chemical Physics Letters, Vol. 229, No. 4-5, 04.11.1994, p. 491-494.

Research output: Contribution to journalArticle

Bleil, R, Tao, FM & Kais, S 1994, 'Structure and stability of C13 carbon clusters', Chemical Physics Letters, vol. 229, no. 4-5, pp. 491-494.
Bleil, R. ; Tao, F. M. ; Kais, S. / Structure and stability of C13 carbon clusters. In: Chemical Physics Letters. 1994 ; Vol. 229, No. 4-5. pp. 491-494.
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