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Water on hexagonal boron nitride from diffusion Monte Carlo

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Yasmine S. Al-Hamdani Ming Ma Dario Alfè O. Anatole von Lilienfeld Angelos Michaelides,
Project From atomistic exploration of chemical compound space towards bio-molecular design: Quantum mechanical rational compound design (QM-RCD)
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Original article (peer-reviewed)

Journal Journal of Chemical Physics
Page(s) 181101
Title of proceedings Journal of Chemical Physics
DOI 10.1063/1.4921106


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 monomer interaction 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.