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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:
; ;  [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
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 18; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
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

Citation Formats

Al-Hamdani, Yasmine S., Ma, Ming, Michaelides, Angelos, E-mail: angelos.michaelides@ucl.ac.uk, Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, Alfè, Dario, Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, Lilienfeld, O. Anatole von, and Argonne Leadership Computing Facility, Argonne National Laboratories, 9700 S. Cass Avenue Argonne, Lemont, Illinois 60439. Communication: Water on hexagonal boron nitride from diffusion Monte Carlo. United States: N. p., 2015. Web. doi:10.1063/1.4921106.
Al-Hamdani, Yasmine S., Ma, Ming, Michaelides, Angelos, E-mail: angelos.michaelides@ucl.ac.uk, Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, Alfè, Dario, Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, Lilienfeld, O. Anatole von, & Argonne Leadership Computing Facility, Argonne National Laboratories, 9700 S. Cass Avenue Argonne, Lemont, Illinois 60439. Communication: Water on hexagonal boron nitride from diffusion Monte Carlo. United States. doi:10.1063/1.4921106.
Al-Hamdani, Yasmine S., Ma, Ming, Michaelides, Angelos, E-mail: angelos.michaelides@ucl.ac.uk, Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, Alfè, Dario, Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, Lilienfeld, O. Anatole von, and Argonne Leadership Computing Facility, Argonne National Laboratories, 9700 S. Cass Avenue Argonne, Lemont, Illinois 60439. Thu . "Communication: Water on hexagonal boron nitride from diffusion Monte Carlo". United States. doi:10.1063/1.4921106.
@article{osti_22415756,
title = {Communication: Water on hexagonal boron nitride from diffusion Monte Carlo},
author = {Al-Hamdani, Yasmine S. and Ma, Ming and Michaelides, Angelos, E-mail: angelos.michaelides@ucl.ac.uk and Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ and Alfè, Dario and Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT and Lilienfeld, O. Anatole von and Argonne Leadership Computing Facility, Argonne National Laboratories, 9700 S. Cass Avenue Argonne, Lemont, Illinois 60439},
abstractNote = {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.},
doi = {10.1063/1.4921106},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 18,
volume = 142,
place = {United States},
year = {2015},
month = {5}
}