Vibrational properties of Xe—fullerene adducts. A molecular dynamics approach

✍ Scribed by Gianni Cardini; Piero Procacci; Pier Remigio Salvi; Vincenzo Schettino

• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 619 KB
• Volume: 200
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(92)87042-n

✦ Synopsis

A molecular dynamics study of Xe complexes with fullerenes ( Cso and CTO) 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.