Prediction of Cyclic O₆ Molecules Stabilized by Helium under Pressure.

ABSTRACT: Oxygen usually exists in the form of diatomic molecules at ambient conditions. At high pressure, it undergoes a series of phase transitions from diatomic O₂ to O₈ cluster and ultimately dissociates into a polymeric O₄ spiral chain structure. Intriguingly, the commonly found cyclic hexameric molecules in other group VIA elements (e.g., S₆ and Se₆) are never reported in the bulk oxygen. Through extensive computational crystal structure search, herein it is reported that such hexameric O₆ molecules can exist in a stable compound HeO₃ above 1.9 TPa. The first-principles calculations reveal that, during the reaction by mixing oxygen with helium, the insertion of helium does not only expand the lattice volume, but also

SUBMITTER: Hou J 

PROVIDER: S-EPMC11923858 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature