Theoretical study of graphite intercalated with water cyclic hexamers

Water-treated graphite has attracted attention as a possible room-temperature superconductor. In this work, we use density functional theory to calculate the structural and electronic properties of crystal graphite intercalated with cyclic water hexamers. We treat two different stackings of this system. In the first, we consider an AB stacking which is typical of graphite. In the second, we consider two configurations of an AA stacking which is typical of the superconducting graphite intercalation compounds. All three of the configurations studied are stable and in all three cases, we found the system to be a semimetal. Certain impurities or hydrostatic pressure might change the system into a metal, which seems more suitable for studying its behaviour as a superconductor. This is the first work that considers a crystal structure in the problem of water-treated graphite.