Vibrational properties of noble gas endohedral fullerenes |
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Authors: | Cimpoesu Fanica Ito Seitaro Shimotani Hidekazu Takagi Hidenori Dragoe Nita |
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Affiliation: | Institute of Physical Chemistry, Splaiul Independentei 202, Bucharest 060021, Romania. cfanica@yahoo.com |
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Abstract: | Analysis of IR and Raman spectra of Ar@C(60) and Kr@C(60) shows that the incorporation of noble gas atoms causes a blue shift of low energy vibrations, which have radial character, and a red shift of higher energy ones which have a tangential character movement. The mechanism of these phenomena is explained on the basis of ab initio numerical experiments with DFT and MP2 procedures. Methodological discussions are advanced, altogether with a scheme for the estimation of the van der Waals interaction between fullerene and noble gas, based on the frequency shifts. |
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