A molecular dynamics study of Xe complexes with fullerenes (C60 and C70) is presented. Two models are used to describe the intermolecular interactions between guest atom and fullerenes, with comparable results. Exohedral complexes may be approximated as van der Waals adducts of Xe with aromatic molecules, with similar equilibrium distances, binding energies and intermolecular frequencies. Endo-complexes are found to be strained due to Xe dimensions and with intermolecular modes much higher in frequency than in the exo-case. The effect of the guest atom on the vibrational dynamics of fullerenes is also investigated.
Vibrational properties of Xe-fullerenes adducts: a Molecular Dynamics approach / G. CARDINI; P. PROCACCI; P. R. SALVI; V. SCHETTINO. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 200:(1992), pp. 39-45.
Vibrational properties of Xe-fullerenes adducts: a Molecular Dynamics approach
CARDINI, GIANNI;PROCACCI, PIERO;SALVI, PIER REMIGIO;SCHETTINO, VINCENZO
1992
Abstract
A molecular dynamics study of Xe complexes with fullerenes (C60 and C70) is presented. Two models are used to describe the intermolecular interactions between guest atom and fullerenes, with comparable results. Exohedral complexes may be approximated as van der Waals adducts of Xe with aromatic molecules, with similar equilibrium distances, binding energies and intermolecular frequencies. Endo-complexes are found to be strained due to Xe dimensions and with intermolecular modes much higher in frequency than in the exo-case. The effect of the guest atom on the vibrational dynamics of fullerenes is also investigated.
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