Abstract
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 language | English |
|---|---|
| Pages (from-to) | 9609-9615 |
| Number of pages | 7 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 13 |
| Issue number | 20 |
| DOIs | |
| Publication status | Published - 2011 May 28 |
| Externally published | Yes |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Cite this
Cimpoesu, F., Ito, S., Shimotani, H., Takagi, H., & Dragoe, N. (2011). Vibrational properties of noble gas endohedral fullerenes. Physical Chemistry Chemical Physics, 13(20), 9609-9615. https://doi.org/10.1039/c1cp20279k