Faculty Publications

Title

Molecular dynamics simulations of noble gases encapsulated in C 60 Fullerene

Document Type

Article

Journal/Book/Conference Title

Molecular Simulation

Volume

31

Issue

4

First Page

207

Last Page

213

Abstract

Molecular dynamics simulations of Helium (He), Neon (Ne), Argon (Ar), Krpton (Kr) and Xenon (Xe) encapsulated in C60 are discussed, as well simulations of Fullerenes containing anywhere from two to four He atoms. Even for single atom encapsulates, no species resides at the geometric center of the Fullerene cage. Smaller atoms sit more off-center than larger ones, and He appears to be a special case in both centering and dynamics. Some encapsulated species stabilize the cage by stifling radial fluctuations and others disrupt it; adding Ne seems to have the most stabilizing effect, while Kr and Xe cause the largest radial atomic excursions. Multiple He encapsulates tend to stabilize the cage; such systems are very stressed and show structure over a wide temperature range. Based on dynamical information quadruple He seems to be close to the packing limit for C60. © 2005 Taylor & Francis Group Ltd Endohedral fullerenes; Molecular dynamics; Noble gases; Encapsulation.

Original Publication Date

4-15-2005

DOI of published version

10.1080/08927020412331332767

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