Structural and electronic properties of BeH2 polymorphs: a study by density functional theory

The quest for a bidirectional auxetic, elastic, and enhanced fracture toughness material: Revisiting the mechanical properties of the BeH2 monolayers

“…72. Further computations reveal large band gaps and a covalent Be‐H bond nature 21,22 . Li et al found that these monolayers have square and hexagonal 2D lattices, respectively, labeled as α‐BeH 2 and β‐BeH 2 , with wide band gaps of ~5 eV at the GGA approach, cohesive energies of 2.76 eV atom −1 , and multicenter bonds (3c2e, three center two electron, and 4c2e bonds for α‐BeH 2 and β‐BeH 2 , respectively).…”