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Theoretical Study of Clathrate Hydrates with Multiple Occupation |
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| Authors: | Talgat M Inerbaev Vladimir R Belosludov Rodion V Belosludov Marcel Sluiter Yoshiyuki Kawazoe Jun-Ichi Kudoh |
| Institution: | 1. Nikolaev Institute of Inorganic Chemistry, SB RAS, Novosibirsk, 630090, Russia 2. Institute for Materials Research, Tohoku University, Sendai, 980-77, Japan 3. Center for Northeast Asia Studies of Tohoku University, Sendai, Japan |
| Abstract: | In this work, the electronic, structural, dynamic andthermodynamic properties of structure II, H and tetragonalAr clathrate hydrates have been calculated and the effectof multiple occupancy on their stability has been examinedusing first-principles and lattice dynamics calculations.The dynamic properties of these clathrates have beeninvestigated depending on the number of guest moleculesin a clathrate cage. It has been found that selectedhydrate structures are dynamically stable. The calculatedcell parameters are in agreement with experimental data.We also report the results of a systematic investigationof cage-like water structures using first-principles calculations. Ithas been observed that Ar clusters can be stabilized indifferent water cages and the stability is strongly dependenton the number of argon atoms inside the cages. |
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