title: Communication: Water on hexagonal boron nitride from diffusion Monte Carlo.
abstract: 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.
authors.affiliation: Thomas Young Centre and London Centre for Nanotechnology, 17-19 Gordon Street, London WC1H 0AH, United Kingdom.
authors.forename: Yasmine S
authors.initials: YS
authors.lastname: Al-Hamdani
authors.affiliation: Thomas Young Centre and London Centre for Nanotechnology, 17-19 Gordon Street, London WC1H 0AH, United Kingdom.
authors.forename: Ming
authors.initials: M
authors.lastname: Ma
authors.affiliation: Thomas Young Centre and London Centre for Nanotechnology, 17-19 Gordon Street, London WC1H 0AH, United Kingdom.
authors.forename: Dario
authors.initials: D
authors.lastname: Alfè
authors.affiliation: 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.
authors.forename: O Anatole
authors.initials: OA
authors.lastname: von Lilienfeld
authors.affiliation: Thomas Young Centre and London Centre for Nanotechnology, 17-19 Gordon Street, London WC1H 0AH, United Kingdom.
authors.forename: Angelos
authors.initials: A
authors.lastname: Michaelides