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Prediction of fullerene packing in C_(60) and C_(70) crystals

Guo, Yuejin and Karasawa, Naoki and Goddard, William A., III (1991) Prediction of fullerene packing in C_(60) and C_(70) crystals. Nature, 351 (6326). pp. 464-467. ISSN 0028-0836. doi:10.1038/351464a0.

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Recent breakthroughs in synthesizing large amounts of C_(60), C_(70) and other fullerenes have made possible studies of the struc-tures and properties of fullerene crystals. Using a force field developed recently for sp carbon atoms, we predict here the crystal structures and cohesive energies for close-packed crystals of C_(60) and C_(70). We predict, and confirm from calculations, that for C_(60) face-centred cubic (f.c.c.) packing is more stable than hexagonal close-packing (h.c.p.), by 0.90 kcal mol−1, whereas for C70 h.c.p. is more stable than f.c.c. by 0.35 kcal mol^(−1). The cubic structure of C60 undergoes an orthorhombic distortion to space group Cmca at 0 K. At higher temperatures there is rapid reorientation (but not free rotation) of C_(60) molecules, suggesting that above about 200 K a phase transition occurs to an orientationally disordered, f.c.c. structure (with a room-temperature lattice parameter of 14.13 Å). This may correspond to the first-order transition observed at 249 K. The threefold axes of the C_(60) molecules in the low-temperature structure are not aligned with the threefold crystallographic axes.

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Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1991 Nature Publishing Group. Received 5 April; accepted 17 May 1991. This research was funded by the Air Force Office of Scientific Research.
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Air Force Office of Scientific Research (AFOSR)UNSPECIFIED
Issue or Number:6326
Record Number:CaltechAUTHORS:20150413-132638388
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:56603
Deposited By: Tony Diaz
Deposited On:14 Apr 2015 04:30
Last Modified:10 Nov 2021 21:01

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