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Molecular adsorption on surfaces plays an important part in catalysis,corrosion, desalination, and various other processes that are relevant toindustry and in nature. As a complement to experiments, accurate adsorptionenergies can be obtained using various sophisticated electronic structuremethods that can now be applied to periodic systems. The adsorption energy ofwater on boron nitride substrates, going from zero to 2-dimensionalperiodicity, is particularly interesting as it calls for an accurate treatmentof polarizable electrostatics and dispersion interactions, as well as posing apractical challenge to experiments and electronic structure methods. Here, wepresent reference adsorption energies, static polarizabilities, and dynamicpolarizabilities, for water on BN substrates of varying size and dimension.Adsorption energies are computed with coupled cluster theory, fixed-nodequantum Monte Carlo (FNQMC), the random phase approximation (RPA), and secondorder M{\o}ller-Plesset (MP2) theory. These explicitly correlated methods arefound to agree in molecular as well as periodic systems. The best estimate ofthe water/h-BN adsorption energy is $-107\pm7$ meV from FNQMC. In addition, thewater adsorption energy on the BN substrates could be expected to growmonotonically with the size of the substrate due to increased dispersioninteractions but interestingly, this is not the case here. This peculiarfinding is explained using the static polarizabilities and molecular dispersioncoefficients of the systems, as computed from time-dependent density functionaltheory (DFT). Dynamic as well as static polarizabilities are found to be highlyanisotropic in these systems. In addition, the many-body dispersion method inDFT emerges as a particularly useful estimation of finite size effects forother expensive, many-body wavefunction based methods.

Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy