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 |
| _version_ | 1848758460120825856 |
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| author | Dahoo, P. Puig, R. Lakhlifi, A. Meis, C. Gale, Julian |
| author_facet | Dahoo, P. Puig, R. Lakhlifi, A. Meis, C. Gale, Julian |
| author_sort | Dahoo, P. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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 5 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. |
| first_indexed | 2025-11-14T09:44:20Z |
| format | Conference Paper |
| id | curtin-20.500.11937-50376 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T09:44:20Z |
| publishDate | 2016 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-503762017-09-13T15:41:42Z Simulating relaxation channels of CO2 in clathrate canocages Dahoo, P. Puig, R. Lakhlifi, A. Meis, C. Gale, Julian 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 5 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. 2016 Conference Paper http://hdl.handle.net/20.500.11937/50376 10.1088/1742-6596/738/1/012072 http://creativecommons.org/licenses/by/3.0/ fulltext |
| spellingShingle | Dahoo, P. Puig, R. Lakhlifi, A. Meis, C. Gale, Julian Simulating relaxation channels of CO2 in clathrate canocages |
| title | Simulating relaxation channels of CO2 in clathrate canocages |
| title_full | Simulating relaxation channels of CO2 in clathrate canocages |
| title_fullStr | Simulating relaxation channels of CO2 in clathrate canocages |
| title_full_unstemmed | Simulating relaxation channels of CO2 in clathrate canocages |
| title_short | Simulating relaxation channels of CO2 in clathrate canocages |
| title_sort | simulating relaxation channels of co2 in clathrate canocages |
| url | http://hdl.handle.net/20.500.11937/50376 |