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Quantum Molecular Dynamics of Solid C60

Published online by Cambridge University Press:  28 February 2011

Q. Zhang ,
Jae-Yel Yi  and
J. Bernholc
Q. Zhang
Affiliation:
Department of Physics, North Carolina State University Raleigh, NC 27695-8202
Jae-Yel Yi
Affiliation:
Department of Physics, North Carolina State University Raleigh, NC 27695-8202
J. Bernholc
Affiliation:
Department of Physics, North Carolina State University Raleigh, NC 27695-8202
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Abstract

We report the first structure optimization and quantum molecular dynamics simulations for solid C60. The symmetry-unconstrained optimization results in nearly ideal buckminsterfullerene structure. This is due to the closed shell nature of C60 and the weakness of the intermolecular interactions in the solid. The lack of substantial intermolecular interactions allows for rotations at relatively low temperatures and these rotations are observed during simulations. Although the zero temperature structure consists of alternating single and double bonds, this distinction becomes blurred at moderate temperatures. However, computer generated movies show that the cage structure is preserved even at high temperatures, despite vibrational motion with substantial amplitude.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 206: Symposium G – Clusters and Cluster-Assembled Materials , 1990 , 727
Copyright
Copyright © Materials Research Society 1991

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References

1. Krätchmer, W., Lamb, L. D., Fostiropoulos, K., and Huffman, D. R., Nature 347, 354 (1990).CrossRefGoogle Scholar
2. Kroto, H. W., Heath, J. R., O’Brian, S. C., Curl, R. F., and Smalley, R. E., Nature 318, 162 (1985).CrossRefGoogle Scholar
3. Kroto, H. W. and McKay, K., Nature 331, 328 (1988).Google Scholar
4. Car, R. and Parrinello, M., Phys. Rev. Lett. 55, 2471 (1985).Google Scholar
5. See Hamann, D. R., Phys. Rev. B 40, 2980 (1989). The pseudopotentials were generated with rcs=0.8 and rcp= 0.85 a.u.CrossRefGoogle Scholar
6. Andreoni, W., Scharf, D., and Giannozzi, P., Chem. Phys. Lett. 173, 449 (1990).Google Scholar
7. Nosé, S., Mol. Phys. 52, 255 (1984).Google Scholar
8. Buda, F., Car, R., and Parrinello, M., Phys. Rev. B 41, 1680 (1990).Google Scholar
9. The simulation times in quantum molecular dynamics which can be achieved on todays computers are too short for establishing phonon equilibrium in periodic well-ordered structures. For this reason, the frequency spectra calculated from the velocity autocorrelation function as well as the partition between rotations and vibrations differ from run to run. However, the overall distribution of bond lengths and angles at a given vibrational temperature is not much affected.Google Scholar
10. a) Marynick, D. S. and Estreicher, S., Chem. Phys. Let. 132, 383 (1986);CrossRefGoogle Scholar
b) Satpathy, S., Chem. Phys. Lett. 130, 545 (1986);Google Scholar
c) McKee, M. L. and Herndon, W. C., J. Mol. Struct. (Theochem) 153, 75 (1987);Google Scholar
d) Dunlap, B. I., Intern. J. Quant. Chem., Quant. Chem. Symp. 22, 257 (1988).Google Scholar