Molecular dynamics simulations of noble gas release from endohedral fullerene clusters
msra(2006)
摘要
We report the results of molecular dynamics simulations of the release of
five species of noble gas atoms trapped inside a small cluster of fullerenes in
the temperature range 4000K < T < 5000K. We find that larger noble gas atoms
are generally released at a slower rate and that helium is released
considerably more rapidly than any of the other noble gases. The differing
release rates are due not only to the differences in the size and mass of a
given endohedral species but also because larger trapped atoms tend to
stabilize the fullerene cage against thermal fluctuations. Unlike with the case
of atoms entering fullerenes, we find that any atom escaping from the cage
results in a window which does not close. Escape rate constants are reported
and comparisons with experiment are discussed.
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关键词
materials science,rate constant,noble gases
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