On the delocalization of the C nuclei in the C60molecule; a Feynman path-integral Monte Carlo study

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Abstract
Feynman path-integral Monte Carlo simulations have been performed to study finite-temperature properties of the C60 molecule in a temperature range between 50 and 800 K. The interaction between the C atoms was modelled by the empirical Tersoff potential that reliably reproduces several properties of fullerenes like the binding energy and the alternation between the long and short C-C bonds. We show that the delocalization of the C nuclei is comparable to the difference between the lengths of the long and short bonds. The importance of quantum effects for the C nuclei is illustrated by comparing classical and quantum results for properties like the total energy and the radial and angular distribution functions.