UCL Discovery
UCL home » Library Services » Electronic resources » UCL Discovery

Communication: Water on hexagonal boron nitride from diffusion Monte Carlo

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. Green open access

[img]
Preview
Text
1.4921106.pdf
Available under License : See the attached licence file.

Download (1MB)

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 > 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
Downloads since deposit
0Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item