Water on hexagonal boron nitride from diffusion Monte Carlo

13 May 2015 Al-Hamdani Yasmine S. Ma Ming Alfè Dario von Lilienfeld O. Anatole Michaelides Angelos

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... (read more)

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