Stability and electronic structure of bilayer graphone

Stability, reconstruction, and electronic structure of a bilayer graphone have been studied, where the most stable configuration undergoes a (1×2) surface reconstruction. An energy barrier of 1.83 eV separates this structure from the nonbonded state. The stability of the reconstructed bilayer at room temperature is confirmed by both frequency calculation and molecular dynamics simulation. Unlike the graphone sheet, the bilayer graphone is nonmagnetic but remains metallic due to the existence of delocalized π orbital on the zigzag s p² carbon chains, which are stable against Peierls instability. The metallicity is also stable under gate external electric field.