Endohedral energies and translation of fullerene-noble gas clusters G at Cn (G = He, Ne, Ar, Kr, and Xe; n = 60 and 70)

Journal Article · Thu Aug 19 04:00:00 EDT 1993 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100135a005· OSTI ID:5525506

Pang, L; Brisse, F ^[1]

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1. Universite de Montreal, Quebec (Canada)

The structures and the nonbonded intermolecular interactions of the endohedral fullerene-noble gas clusters, G at Cn (G = He, Ne, Ar, Kr, and Xe; n = 60 and 70) are evaluated and calculated using the atom-atom potential method. The endohedral complexing energies are determined with a Lennard-Jones model and correlated to the packing density of the noble gas atoms inside the fullerence cavities or to the overlap of the van der Waals surface between the guest atoms and the host cavity. Consequently, He and Ne can be accommodated into C[sub 60] and C[sub 70] cavities, while slightly larger Ar, Kr, and Xe atoms are less stable due to the greater overlap of their van der Waals surfaces with the fullerene cavities. 8 refs., 3 figs., 2 tabs.

• OSTI ID: 5525506
• Journal Information: Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 97:33; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
ARGON
CARBON
COMPLEXES
DATA
ELEMENTS
FLUIDS
FULLERENES
GASES
HELIUM
INFORMATION
KRYPTON
LENNARD-JONES POTENTIAL
MATHEMATICAL MODELS
MOLECULAR STRUCTURE
NEON
NONMETALS
NUMERICAL DATA
POTENTIALS
RARE GASES
THEORETICAL DATA
THERMODYNAMICS
XENON