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The electronic structure of the zero-gap two-dimensional graphene has acharge neutrality point exactly at the Fermi level that limits the practicalapplication of this material. There are several ways to modify theFermi-level-region of graphene, e.g. adsorption of graphene on differentsubstrates or different molecules on its surface. In all cases the so-calleddispersion or van der Waals interactions can play a crucial role in themechanism, which describes the modification of electronic structure ofgraphene. The adsorption of water on graphene is not very accurately reproducedin the standard density functional theory (DFT) calculations andhighly-accurate quantum-chemical treatments are required. A possibility toapply wavefunction-based methods to extended systems is the use of localcorrelation schemes. The adsorption energies obtained in the present work bymeans of CCSD(T) are much higher in magnitude than the values calculated withstandard DFT functional although they agree that physisorption is observed. Theobtained results are compared with the values available in literature forbinding of water on the graphene-like substrates.

On the physisorption of water on graphene: a CCSD(T) study