Simulating Relaxation Channels of CO2 in Clathrate Nano-cages

Abstract : The energy levels of CO2 in the small (s) and large (l) nano-cages of cubic sI clathrates are calculated in the Born-Oppenheimer approximation using pairwise atom-atom interaction potentials. In the s cage, the centre of mass of CO2 oscillates with small amplitudes, asymmetrically about the cage center with harmonic frequencies around 100 cm-1. In the l cage, oscillations are anharmonic with large amplitude motions in a plane parallel to the hexagonal faces of the cage and the corresponding frequencies are calculated to be 55 cm-1 and 30 cm-1. Librational harmonic frequencies are calculated at 101.7 cm-1 and 56.0 cm-1 in the s cage and at 27.9 cm-1 and 46.4 cm-1 in the l cage. Results show that the coupling between the CO2 molecule and the nano-cage is quite different for the low frequency translational, rotational or librational modes and the high frequency vibrational modes, which consequently leads to different relaxation channels.
Complete list of metadatas

Cited literature [7 references]  Display  Hide  Download

https://hal-insu.archives-ouvertes.fr/insu-01322154
Contributor : Catherine Cardon <>
Submitted on : Thursday, May 26, 2016 - 4:42:25 PM
Last modification on : Wednesday, May 15, 2019 - 3:35:09 AM
Long-term archiving on : Saturday, August 27, 2016 - 10:42:22 AM

File

JPCS - Clathrates Nanocages_Gr...
Files produced by the author(s)

Identifiers

Citation

Pierre-Richard Dahoo, R. Puig, Azzedine Lakhlifi, Constantin Meis, J.D. Gale. Simulating Relaxation Channels of CO2 in Clathrate Nano-cages. Journal of Physics: Conference Series, IOP Publishing, 2016, 738, pp.012072. ⟨10.1088/1742-6596/738/1/012072⟩. ⟨insu-01322154⟩

Share

Metrics

Record views

341

Files downloads

160