Vibrational properties of noble gas endohedral fullerenes

Fanica Cimpoesu, Seitaro Ito, Hidekazu Shimotani, Hidenori Takagi, Nita Dragoe

Research output: Contribution to journalArticlepeer-review

21 Citations (Scopus)


Analysis of IR and Raman spectra of Ar@C60 and Kr@C60 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.

Original languageEnglish
Pages (from-to)9609-9615
Number of pages7
JournalPhysical Chemistry Chemical Physics
Issue number20
Publication statusPublished - 2011 May 28


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