Al-Hamdani, YS;
Ma, M;
Alfè, D;
von Lilienfeld, OA;
Michaelides, A;
(2015)
Communication: Water on hexagonal boron nitride from diffusion Monte Carlo.
Journal of Chemical Physics
, 142
p. 181101.
10.1063/1.4921106.
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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.
| Type: | Article |
|---|---|
| Title: | Communication: Water on hexagonal boron nitride from diffusion Monte Carlo |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/1.4921106 |
| Publisher version: | http://dx.doi.org/10.1063/1.4921106 |
| Language: | English |
| Additional information: | C2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License. [http://dx.doi.org/10.1063/1.4921106]. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Earth Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1468767 |
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