Simulating relaxation channels of CO2 in clathrate canocages

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Simulating relaxation channels of CO2 in clathrate canocages

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 cen...

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Bibliographic Details
Main Authors:	Dahoo, P., Puig, R., Lakhlifi, A., Meis, C., Gale, Julian
Format:	Conference Paper
Published:	2016
Online Access:	http://hdl.handle.net/20.500.11937/50376

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