Fig. 2: The adsorption energy of water on graphene at the bulk limit. | Nature Communications

Fig. 2: The adsorption energy of water on graphene at the bulk limit.

From: A multi-resolution systematically improvable quantum embedding scheme for large-scale surface chemistry calculations

Fig. 2

The computed interaction energies (ΔEint) of H2O@graphene are shown for both 0-leg and 2-leg configurations as well as with open and periodic boundary conditions. Side views of 0-leg and 2-leg configurations are shown in the top right of the figure. Left side displays previous results calculated by Random Phase Approximation (RPA), Diffusion Monte Carlo (DMC) and CCSD(T) from ref. 39 (superscript a) with the method and the OBC-PBC gap given, with the backdrop showing the largest OBC system (H2O@PAH(2)). The middle of the figure shows the SIE+CCSD(T) results with the backdrop showing our largest OBC model (H2O@PAH(8)). The right side presents the final adsorption energies, ΔEads, obtained by considering both bulk limit extrapolation and geometry relaxation. The infinity symbol on the x-axis represents an extrapolation to the bulk limit. The details for the bulk limit extrapolation can be found in SI Section S3.8 and for geometry relaxation in SI Section S3.9. The SIE+CCSD(T) calculations are performed using cc-pV(D,T)Z extrapolated complete basis set with the neon-core correlation consistent effective core potentials77,78.

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