Communication: Water on hexagonal boron nitride from diffusion Monte Carlo

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

doi:10.1063/1.4921106

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

Journal Article · Tue May 12 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4921106· OSTI ID:1332976

^[1]; Ma, Ming ^[1];

^[1]; von Lilienfeld, O. Anatole ^[2]; Michaelides, Angelos ^[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)

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.

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Research Organization:: 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 Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); European Research Council (ERC); Swiss National Science Foundation (SNF)

Grant/Contract Number:: AC02-06CH11357; 616121; PP00P2 138932; AC05-00OR22725

OSTI ID:: 1332976

Alternate ID(s):: OSTI ID: 1421152

Journal Information:: Journal of Chemical Physics, Vol. 142, Issue 18; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 52 works

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