Density functional theory studies of hydrogen bonding vibrations in sI gas hydrates
To analyze the vibrational modes of water and methane in structure I gas hydrates, we constructed a 178-atom supercell with two small cages of type 5 ^12 and six large cages of type 5 ^12 6 ^2 . We applied the density functional theory method to simulate the vibrational spectrum and normal modes of...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2020-01-01
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| Series: | New Journal of Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/1367-2630/abb54c |