Na2HeO: A possible helium compound from first-principles study

Abstract

By first-principle study, we propose a possible stable helium-based compound with chemical formula of Na2HeO. It has a structure of space group [Formula: see text]. Energy calculation indicates that it has a local minimum with a lattice constant [Formula: see text] Å. Electronic band structure suggests that it is a wide gap insulator. Analysis on Hirshfeld charges and charge density distribution shows a chemical bond formed between O and He atoms in this structure. Results from both elastic constants and phonon dispersion indicate that this compound in the proposed structure is both mechanically and dynamically stable.