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Communication: Water on hexagonal boron nitride from diffusion Monte Carlo

Al-Hamdani, Yasmine S. and Ma, Ming and Alfè, Dario and von Lilienfeld, O. Anatole and Michaelides, Angelos. (2015) Communication: Water on hexagonal boron nitride from diffusion Monte Carlo. Journal of Chemical Physics, 142 (18). p. 181101.

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Official URL: http://edoc.unibas.ch/43352/

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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.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Lilienfeld)
UniBasel Contributors:von Lilienfeld, Anatole
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:AIP Publishing
ISSN:0021-9606
e-ISSN:1089-7690
Note:Publication type according to Uni Basel Research Database: Journal article
Language:English
Identification Number:
Last Modified:12 Apr 2017 11:32
Deposited On:20 Jun 2016 09:20

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