Stable structures of He andH2Oat high pressure

The knowledge of the structures that can exist in compounds containing helium is of interest for understanding the conditions where and if this inert element can form structures where closed shell electrons of helium can participate in bonding that is not describable exclusively by van der Waals interactions alone. In this study we examine stable mixtures of He and H2O at high pressures using a first-principles structure searching method. We find a thermodynamically stable structure that can be characterized by interactions comparable in strength to that of conventional hydrogen bonds. An orthorhombic structure with space group Ibam is identified that has progressively lower enthalpy with increasing pressure above 296 GPa than a mixture of He and H2O. This mechanically and dynamically stable structure is found at pressures that are now becoming accessible to high-pressure techniques.Peer reviewed: YesNRC publication: Ye