CO2 motion in carbon dioxide deuterohydrate determined by applying maximum entropy method to neutron powder diffraction data |
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Authors: | Naoki Igawa Tomitsugu Taguchi Hiroshi Fukazawa Wataru Utsumi |
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Institution: | a Quantum Beam Science Directorate, Japan Atomic Energy Agency, Tokai-mura, Ibaraki-ken 319-1195, Japan b Frontier Research Center for Applied Atomic Science, Ibaraki University, Tokai-mura, Ibaraki-ken 319-1106, Japan c Radiation Application Development Association, Tokai-mura, Ibaraki-ken 319-1106, Japan |
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Abstract: | Crystal structures of carbon dioxide deuterohydrate were studied by neutron powder diffraction at temperatures from 10 to 200 K. Maps of scattering length density distribution were obtained using a maximum entropy method (MEM), which clarified the motion of CO2 molecules in the hydrate. In small cages, the carbon atom of the CO2 molecule is at the center of the cage, and the oxygen atoms of CO2 revolve freely around the carbon atom. In large cages, the carbon atom also is at the center of the cage, but the oxygen atoms tend to revolve around the carbon atom along the plane parallel to the hexagonal facets of the cage. |
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Keywords: | A Inorganic compounds C Neutron scattering D Crystal structure |
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