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Methane Encapsulation in 51264 Clathrate Cage: A Theoretical Study

Snehanshu Pal, T. K. Kundu


An explicit analysis of 51264 clathrate hydrate cage having different numbers of methane guest molecules encapsulation has been performed depending on calculated interaction energies, encapsulation energies, HOMO-LUMO energies and Raman spectroscopy using density functional theory with B3LYP functional and 6-31G(d) basis set. It is observed from this study that one methane molecule accommodation is most amiable process and theoretically maximum two methane molecules encapsulation is feasible in 51264 clathrate cage according to B3LYP/6-31G(d) level of theory. The simulation results of theoretical calculation well correspond with experimental values of 51264 cage geometrical parameters and Raman spectroscopy.


Keywords: DFT, interaction energy, encapsulation energy, Raman spectroscopy.


DFT, interaction energy, encapsulation energy, Raman spectroscopy.

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