Confining He Atoms in Diverse Ice-Phases: Examining the Stability of He Hydrate Crystals through DFT Approaches.

ABSTRACT: In the realm of solid water hydrostructures, helium atoms have a tendency to occupy the interstitial spaces formed within the crystal lattice of ice structures. The primary objective of this study is to examine the stability of various ice crystals when influenced by the presence of He atoms. Presenting a first attempt at a detailed computational description of the whole energy components (guest-water, water-water, guest-guest) in the complete crystal unit cells contributes to enhancing the knowledge available about these relatively unexplored helium-water systems, which could potentially benefit future experiments. For this purpose, two different ice structures were considered: the previously established He@ice II system, and the predicted (but currently nonexistent) He@ice XVII system. O

SUBMITTER: Yanes-Rodriguez R 

PROVIDER: S-EPMC10708247 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature