Simulating Relaxation Channels of CO2 in Clathrate Nano-cages

Pierre-Richard Dahoo 1, 2 R. Puig 2 Azzedine Lakhlifi 3 Constantin Meis 4, 2 J.D. Gale 2, 5
1 IMPEC - LATMOS
LATMOS - Laboratoire Atmosphères, Milieux, Observations Spatiales
2 Chair Materials Simulation and Engineering
3 UTINAM - Univers, Transport, Interfaces, Nanostructures, Atmosphère et environnement, Molécules (UMR 6213)
4 INSTN - Institut National des Sciences et Techniques Nucléaires
5 Nanochemistry Research Institute [Perth]
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.
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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⟩

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