Abstract
STRUCTURAL studies1–.3 of crystalline C60 (ref. 4) have indicated that at room temperature the C60 molecules are orientationally disordered and the crystal structure may be regarded as a face-centred cubic configuration of C60 spheres. Below 249 K, however, the molecules become orientationally ordered3 and a simple cubic lattice results, corresponding to a symmetry change from Fm3¯ to Pa3¯. Here we present the results of a neutron powder diffraction study of the low-temperature ordered structure, which reveals the packing configuration of the C60 molecules. The C60 units are rotated in an anticlockwise manner around the [111] direction by ∼98° from the ideal Fm3¯ configuration. This apparently arbitrary rotation in fact results from an optimized ordering scheme in which electron-rich short (1.391-Å) inter-pentagon bonds face the electron-poor pentagon centres of adjacent C60 units. The high symmetry of the C60 molecule allows these interactions to be optimized identically for all twelve nearest neighbours, a possibility that is by no means intuitively obvious. The bonds common to a given pentagon are somewhat longer (1.455 Å). The high degree of bonding optimization and the absence of bonding frustration accounts for the high ordering temperature of 249 K (ref. 5).
This is a preview of subscription content, access via your institution
Access options
Subscribe to this journal
Receive 51 print issues and online access
$199.00 per year
only $3.90 per issue
Buy this article
- Purchase on Springer Link
- Instant access to full article PDF
Prices may be subject to local taxes which are calculated during checkout
Similar content being viewed by others
References
Fleming, R. M. et al. Mater. Res. Soc. Symp. Proc. Boston, 1990 (in the press).
Fischer, J. E. et al. Science 252, 1288–1290 (1991).
Heiney, P. A. et al. Phys. Rev. Lett. 66, 2911–2914 (1991).
Kroto, H. W., Heath, J. R., O'Brien, S. C., Curl, R. F. & Smalley, R. E. Nature 318, 162–164 (1985).
Sachidanandam, R. et al. Phys. Rev. Lett. (submitted).
Hare, J. P., Kroto, H. W. & Taylor, R. Chem. Phys. Lett. 177, 394 (1991).
Lüthi, H. P. & Almlöf, J. Chem. Phys. Lett. 135, 313 (1987).
Hawkins, J. M. et al. Science 252, 312–313 (1991).
Fagan, P. J., Calabrese, J. C. & Malone, B. Science 252, 1160 (1991).
Yannoni, C. S. et al. J. Am. chem. Soc. 113, 3190–3192 (1991).
Guo, Y., Karasawa, N. & Goddard, W. A. III Nature 351, 464–467 (1991).
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
David, W., Ibberson, R., Matthewman, J. et al. Crystal structure and bonding of ordered C60. Nature 353, 147–149 (1991). https://doi.org/10.1038/353147a0
Received:
Accepted:
Issue Date:
DOI: https://doi.org/10.1038/353147a0
This article is cited by
-
Quantum scattering of icosahedron fullerene C60 with noble-gas atoms
Scientific Reports (2024)
-
Structure and properties of graphullerene: a semiconducting two-dimensional C60 crystal
npj Computational Materials (2023)
-
Three-dimensional organization of pyrrolo[3,2-b]pyrrole-based triazine framework using nanostructural spherical carbon: enhancing electrochemical performance of materials for supercapacitors
Scientific Reports (2023)
-
Chemistry of difluoromethylenefullerenes
Russian Chemical Bulletin (2023)
-
Introducing a novel C50N10 azafullerene with chained nitrogen atoms on a buckyball pole: structure, stability, vibration, and electronic properties
Journal of Molecular Modeling (2023)
Comments
By submitting a comment you agree to abide by our Terms and Community Guidelines. If you find something abusive or that does not comply with our terms or guidelines please flag it as inappropriate.