Crystal structure and bonding of ordered C60

The results are presented 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-line direction by about 98 deg from the ideal Fm3(bar) configura...

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Published in:Nature (London) 1991-09, Vol.353 (6340), p.147-149
Main Authors: David, William I. F., Ibberson, Richard M., Matthewman, Judy C., Prassides, Kosmas, Dennis, T. John S., Hare, Jonathan P., Kroto, Harold W., Taylor, Roger, Walton, David R. M.
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creator David, William I. F.
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description The results are presented 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-line direction by about 98 deg from the ideal Fm3(bar) configuration. This apparently arbitrary rotation in fact results from an optimized ordering scheme in which electron-rich short interpentagon bonds face the electron-poor pentagon centers of adjacent C60 units. The high symmetry of the C60 molecule allows these interactions to be optimized identically for all 12 nearest neighbors, a possibility that is by no means intuitively obvious. The bonds common to a given pentagon are somewhat longer. The high degree of bonding optimization and the absence of bonding frustration accounts for the high ordering temperature of 249 K. (C.D.)
doi_str_mv 10.1038/353147a0
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title Crystal structure and bonding of ordered C60
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