A short-range disordered defect in the double layer ice

Abstract A localized, metastable, 5775-type defect is uncovered in the double-layer ice with and without Au(1 1 1) support from density functional theory calculations. Without destroying the total number conservation of the hydrogen bonds in the hexagonal ice, the defect only dislocates the molecules by 0.08 A associated with a 3.27% difference of the interaction energy. The high energy barrier, low quantum tunneling and thermal transporting probabilities hindered the transformation from the 6666 to the 5775 structures. This finding indicates that the defected ice is stable, and it tends to form during the ice growth instead of post-grown process.