HAL will be down for maintenance from Friday, June 10 at 4pm through Monday, June 13 at 9am. More information
Skip to Main content Skip to Navigation
Journal articles

Investigating CH4 Thermal Activation in Clathrate Nanocages

Abstract : The energy levels of methane molecule trapped, at low temperature, in small (s) and large (l) nano-cages of cubic sI clathrates are calculated in the Born-Oppenheimer approximation using the Extended Lakhlifi-Dahoo model based on pairwise atom-atom effective interaction potentials. In the s cage, the center of mass of CH4 exhibits a slightly asymmetrical 3D oscillation motion with small amplitude around the cage center. Two methods were used to calculate the frequencies of such a motion: a 3D harmonic treatment and a 1D Discrete Variable Representation (DVR) treatment in the X, Y and Z directions. They give approximately the same values of, respectively, 133 cm-1, 108 cm-1 and 120 cm-1. In the l cage, the oscillations are anharmonic and characterized by large amplitude motions with frequencies of 63 cm-1, 52 cm-1 and 47 cm-1. In the s and l nano-cages, the molecule exhibits strongly perturbed rotational motion. The rotational level schemes are quite different from that of the molecular free rotational motion, and for each nano-cage, the obtained levels are described as combination of the free rotation levels.
Complete list of metadata

Cited literature [16 references]  Display  Hide  Download

Contributor : Catherine Cardon Connect in order to contact the contributor
Submitted on : Friday, January 26, 2018 - 3:14:05 PM
Last modification on : Thursday, January 13, 2022 - 12:02:03 PM
Long-term archiving on: : Friday, May 25, 2018 - 2:01:37 PM


Publisher files allowed on an open archive



Azzedine Lakhlifi, Pierre-Richard Dahoo, Constantin Meis, Julian D. Gale. Investigating CH4 Thermal Activation in Clathrate Nanocages. Journal of Physics: Conference Series, IOP Publishing, 2017, 6th International Conference on Mathematical Modelling in Physical Sciences (IC-MSQUARE 2017), 28–31 August 2017, Pafos, Cyprus, 936 (1), pp.012071. ⟨10.1088/1742-6596/936/1/012071⟩. ⟨insu-01576471⟩



Record views


Files downloads