Geometric, electronic, and vibrational structures of , , , and
- 15 March 1993
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 47 (11) , 6721-6727
- https://doi.org/10.1103/physrevb.47.6721
Abstract
We have performed a molecular-dynamics simulation combined with the empirical tight-binding total-energy calculation method to study the carbon clusters , , , and . The optimized structure of , obtained by slow quenching from finite-temperature molecular dynamics, gives excellent agreement with results reported previously. The corresponding cluster structures are also determined through this calculational scheme. A systematic study of the geometric, electronic, and vibrational properties of these clusters is carried out and compared with other results.
Keywords
This publication has 25 references indexed in Scilit:
- Bulk modulus of the C60 molecule via the tight binding methodPhysics Letters A, 1992
- Molecular dynamics and the phase transition in solidPhysical Review Letters, 1991
- Stiffness of a solid composed ofclustersPhysical Review B, 1991
- Cohesive mechanism and energy bands of solidPhysical Review Letters, 1991
- Effects of pressure and stress on C60 fullerite to 20 GPaNature, 1991
- Crystal Structure of Osmylated C 60 : Confirmation of the Soccer Ball FrameworkScience, 1991
- Is C60 stiffer than diamond?Nature, 1991
- C60 has icosahedral symmetryJournal of the American Chemical Society, 1990
- Solid C60: a new form of carbonNature, 1990
- C60: BuckminsterfullereneNature, 1985