Electronic and vibrational properties ofat finite temperature fromab initiomolecular dynamics
- 15 August 1991
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 44 (8) , 4056-4059
- https://doi.org/10.1103/physrevb.44.4056
Abstract
A Car-Parrinello molecular-dynamics study of in the fullerene structure has been performed. The ground-state properties were calculated and found to be in agreement with other theoretical estimates. The finite-temperature properties of such clusters are computed. These can be directly compared to experiments performed at finite temperature. The comparison is very favorable for structural, vibrational, and electronic properties.
Keywords
This publication has 30 references indexed in Scilit:
- The infrared emission spectrum of gas-phase C60 (buckmisterfullerene)Chemical Physics Letters, 1991
- Mass spectroscopic confirmation of the presence of C60 in laboratory-produced carbon dustChemical Physics Letters, 1990
- C60 has icosahedral symmetryJournal of the American Chemical Society, 1990
- The vibrational Raman spectra of purified solid films of C60 and C70Chemical Physics Letters, 1990
- Solid C60: a new form of carbonNature, 1990
- The infrared and ultraviolet absorption spectra of laboratory-produced carbon dust: evidence for the presence of the C60 moleculeChemical Physics Letters, 1990
- Carbon molecules, ions, and clustersChemical Reviews, 1989
- AB initio studies on the thermodynamic stability of the icosahedral C60 molecule “buckminsterfullerene”Chemical Physics Letters, 1987
- Footballene: a theoretical prediction for the stable, truncated icosahedral molecule C60Journal of the American Chemical Society, 1986
- C60: BuckminsterfullereneNature, 1985