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. We conclude differences in interaction energies between different adsorption sites are however better reproduced by DFT.
- Authors:
-
[1];
[1];
- Thomas Young Centre and London Centre for Nanotechnology (United Kingdom); Univ. College London (United Kingdom)
- Univ. of Basel (Switzerland); Argonne National Lab. (ANL), Lemont, IL (United States). Argonne Leadership Computing Facility (ALCF)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility(OLCF); Argonne National Laboratory (ANL), Argonne, IL (United States). Argonne Leadership Computing Facility (ALCF)
- Sponsoring Org.:
- USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); European Research Council (ERC); Swiss National Science Foundation (SNF)
- OSTI Identifier:
- 1332976
- Alternate Identifier(s):
- OSTI ID: 1421152
- Grant/Contract Number:
- AC02-06CH11357; 616121; PP00P2 138932; AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 142; Journal Issue: 18; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Al-Hamdani, Yasmine S., Ma, Ming, Alfè, Dario, von Lilienfeld, O. Anatole, and Michaelides, Angelos. 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, Alfè, Dario, von Lilienfeld, O. Anatole, & Michaelides, Angelos. Communication: Water on hexagonal boron nitride from diffusion Monte Carlo. United States. https://doi.org/10.1063/1.4921106
Al-Hamdani, Yasmine S., Ma, Ming, Alfè, Dario, von Lilienfeld, O. Anatole, and Michaelides, Angelos. Tue .
"Communication: Water on hexagonal boron nitride from diffusion Monte Carlo". United States. https://doi.org/10.1063/1.4921106. https://www.osti.gov/servlets/purl/1332976.
@article{osti_1332976,
title = {Communication: Water on hexagonal boron nitride from diffusion Monte Carlo},
author = {Al-Hamdani, Yasmine S. and Ma, Ming and Alfè, Dario and von Lilienfeld, O. Anatole and Michaelides, Angelos},
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. We conclude differences in interaction energies between different adsorption sites are however better reproduced by DFT.},
doi = {10.1063/1.4921106},
journal = {Journal of Chemical Physics},
number = 18,
volume = 142,
place = {United States},
year = {Tue May 12 00:00:00 EDT 2015},
month = {Tue May 12 00:00:00 EDT 2015}
}
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