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Intermolecular Interactions and the Nature of Orientational Ordering in the Solid Fullerenes C60 and C70 [and Discussion]
Ailan Cheng, Michael Klein, Michele Parrinello, Michiel Sprik and M. Lal
Philosophical Transactions: Physical Sciences and Engineering
Vol. 341, No. 1661, New Methods for Modelling Processes within Solids and at their Surfaces (Nov. 16, 1992), pp. 327-336
Published by: Royal Society
Stable URL: http://www.jstor.org/stable/53939
Page Count: 10
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We have proposed an intermolecular potential for C60 molecules that not only reproduces the correct low-temperature structure, but also correlates a wide range of experimental properties, including the molecular reorientational time in the room-temperature rotator phase, the volume change at the orientational ordering transition, and the librational frequencies in the low-temperature phase. The low-pressure phases in solid C70 have been explored using constant-pressure molecular dynamics and an intermolecular potential derived from one that gives an excellent account of the properties of solid C60. The molecular dynamics calculations predict three low-pressure phases: a high-temperature rotator phase, a partly ordered phase with trigonal symmetry, and an ordered monoclinic phase. The calculations on C70 were carried out on a cluster of IBM RS/6000s, operating in parallel.
Philosophical Transactions: Physical Sciences and Engineering © 1992 Royal Society