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...
| Main Authors: | , , , , |
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| Format: | Conference Paper |
| Published: |
2016
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| Online Access: | http://hdl.handle.net/20.500.11937/50376 |