Communication: Water on hexagonal boron nitride from diffusion Monte Carlo

Al-Hamdani, Yasmine S.; Ma, Ming; Michaelides, Angelos; Alfè, Dario; Lilienfeld, O. Anatole von

doi:10.1063/1.4921106

Title: Communication: Water on hexagonal boron nitride from diffusion Monte Carlo

Journal Article · Thu May 14 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4921106· OSTI ID:22415756

Al-Hamdani, Yasmine S.; Ma, Ming; Michaelides, Angelos ^[1]; Alfè, Dario ^[1]; Lilienfeld, O. Anatole von ^[2]

Thomas Young Centre and London Centre for Nanotechnology, 17–19 Gordon Street, London WC1H 0AH (United Kingdom)
Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials, Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel (Switzerland)

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.

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OSTI ID:: 22415756

Journal Information:: Journal of Chemical Physics, Vol. 142, Issue 18; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606

Country of Publication:: United States

Language:: English

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