Methane Encapsulation in 51264 Clathrate Cage: A Theoretical Study

Abstract

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