DOI | Trouver le DOI : https://doi.org/10.1021/ja904140y |
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Auteur | Rechercher : Wang, Jianwei; Rechercher : Lu, Hailong1; Rechercher : Ripmeester, John A.1 |
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Affiliation | - Conseil national de recherches du Canada. Institut Steacie des sciences moléculaires du CNRC
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Format | Texte, Article |
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Sujet | raman spectra; clathrate; quantum-mechanical; molecular; molecules; vabrational modes; synthesizing |
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Résumé | Statistically averaged Raman spectra of H2 in hydrogen clathrate are calculated by quantum-mechanical calculations and molecular dynamics simulations. The result shows that the H2 molecules in the large cages and singly occupied small cages are loosely encaged and the vibrational modes are softened and uncoupled, while those in the doubly occupied small cages are tightly confined, the vibrational modes are strongly coupled, and the frequencies are blue-shifted relative to the free gas. This finding provides important new insights on characterizing the cage occupancy and could inspire innovative experiments for synthesizing the clathrate as a hydrogen storage medium. |
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Date de publication | 2009 |
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Dans | |
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Langue | anglais |
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Publications évaluées par des pairs | Oui |
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Numéro NPARC | 16140202 |
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Exporter la notice | Exporter en format RIS |
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Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
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Identificateur de l’enregistrement | a1774100-3a15-401f-ba61-8d552cd0d0cd |
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Enregistrement créé | 2010-09-27 |
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Enregistrement modifié | 2020-04-16 |
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