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Communication: Water on hexagonal boron nitride from diffusion Monte Carlo
15.Z. Li, Y. Wang, A. Kozbial, G. Shenoy, F. Zhou, R. McGinley, P. Ireland, B. Morganstein, A. Kunkel, S. P. Surwade et al., Nat. Mater. 12, 925 (2013).
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43. For example, tests with a higher plane-wave cutoff (600 eV) and denser k-point mesh (5 × 5 × 1) performed for the PBE functional yielded an interaction energy that differed from the reported one by <3 meV. Similarly when we tested the current setup for water adsorption on the 1,2-azaborine system considered in Ref. 28 against all-electron PBE calculations with an aug-cc-PV5Z basis set, we found that the results with the two approaches differed by only 1 meV, the PBE adsorption energy for that system being 109-110 meV.
61.P. J. Feibelman, B. Hammer, J. K. Nørskov, F. Wagner, M. Scheffler, R. Stumpf, R. Watwe, and J. Dumesic, J. Phys. Chem. B 105, 4018 (2001).
62. Zero point energy contributions (computed within the harmonic approximation) weaken the optB86b-vdW interaction strength by ∼30 meV. Since this is the most strongly binding xc functional, others are likely to show a smaller reduction than this.
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Despite a recent flurry of experimental and simulation studies, an accurate estimate of the interaction strength of water molecules with hexagonal boron nitride is lacking. Here, we report quantum Monte Carlo results for the adsorption of a water
monomer on a periodic hexagonal boron nitride sheet, which yield a water
energy of −84 ± 5 meV. We use the results to evaluate the performance of several widely used density functional theory
(DFT) exchange correlation functionals and find that they all deviate substantially. Differences in interaction
energies between different adsorption sites are however better reproduced by DFT.
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