Endohedral energies and translation of fullerene-noble gas clusters G at Cn (G = He, Ne, Ar, Kr, and Xe; n = 60 and 70)
- 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), Vol. 97:33; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
FULLERENES
MOLECULAR STRUCTURE
ARGON
COMPLEXES
HELIUM
KRYPTON
LENNARD-JONES POTENTIAL
MATHEMATICAL MODELS
NEON
THEORETICAL DATA
THERMODYNAMICS
XENON
CARBON
DATA
ELEMENTS
FLUIDS
GASES
INFORMATION
NONMETALS
NUMERICAL DATA
POTENTIALS
RARE GASES
400201* - Chemical & Physicochemical Properties
990200 - Mathematics & Computers