Ng@M10H10: Nobel Gas Trapping By Alkali Hydride Cage

Abstract

The stability of noble gas encapsulated M10H10 (M= Li, Na, K) cage structures are examined using density functional and ab initio molecular dynamics simulations. To ascertain the effectiveness of M10H10 cages in encapsulating noble gas atoms, dissociation energy and dissociation enthalpy are computed. Ab initio molecular dynamics simulation shows that the systems are kinetically stable to maintain their structures over the simulation time (500 fs) at three different temperatures (300K, 150K, and 77K), despite the fact that they are thermodynamically less stable or metastable with regard to the dissociation of individual Ng atoms and parent cages. The non-covalent nature of the Ng-Ng (Ng=He, Ne, Ar) interactions in Ng2@K10H10 are demonstrated by electron density analysis. In every cage system, the Ng-H bonds are also found to be non-covalent in nature.