You are not currently logged in.
Access your personal account or get JSTOR access through your library or other institution:
If You Use a Screen ReaderThis content is available through Read Online (Free) program, which relies on page scans. Since scans are not currently available to screen readers, please contact JSTOR User Support for access. We'll provide a PDF copy for your screen reader.
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
Since scans are not currently available to screen readers, please contact JSTOR User Support for access. We'll provide a PDF copy for your screen reader.
Preview not available
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