Structure and dynamics ofandfrom tight-binding molecular dynamics
- 15 October 1992
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 46 (15) , 9761-9767
- https://doi.org/10.1103/physrevb.46.9761
Abstract
Structural and vibrational properties of and fullerenes are studied by molecular dynamics using a recently developed tight-binding potential model. It is shown that this tight-binding molecular-dynamics scheme has accuracy comparable to ab initio techniques and is very efficient for studying the finite temperature properties of fullerenes.
Keywords
This publication has 17 references indexed in Scilit:
- Electronic and vibrational properties ofat finite temperature fromab initiomolecular dynamicsPhysical Review B, 1991
- Neutron measurements of intramolecular vibrational modes inPhysical Review Letters, 1991
- Structure and dynamics of solidPhysical Review Letters, 1991
- Vibrational Raman and infrared spectra of chromatographically separated C60 and C70 fullerene clustersChemical Physics Letters, 1991
- C60 has icosahedral symmetryJournal of the American Chemical Society, 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
- Isolation, separation and characterisation of the fullerenes C60 and C70: the third form of carbonJournal of the Chemical Society, Chemical Communications, 1990
- The stability of the fullerenes Cn, with n = 24, 28, 32, 36, 50, 60 and 70Nature, 1987
- C60: BuckminsterfullereneNature, 1985