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

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:
; ;  [1] ;  [2] ;  [1] ;  [2] ;  [3] ;  [4]
  1. Thomas Young Centre and London Centre for Nanotechnology, 17–19 Gordon Street, London WC1H 0AH (United Kingdom)
  2. (United Kingdom)
  3. 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)
  4. (United States)
Publication Date:
OSTI Identifier:
22415756
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 18; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; BORON NITRIDES; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; DIFFUSION; MOLECULES; MONOMERS; MONTE CARLO METHOD; PERFORMANCE; PERIODICITY; WATER; YIELDS