Fig. 3: Adsorption of water on graphene at different orientations. | Nature Communications

Fig. 3: Adsorption of water on graphene at different orientations.

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

Fig. 3

a Interaction energy of water adsorption on graphene at various orientation angles. Calculations are performed at the SIE+CCSD level under OBC using PAH structures ranging from PAH(2) to PAH(8). b Adsorption--induced change in the dipole moment along the axis out of the plane of the graphene substrate (y-axis). To highlight the relative trends, all curves are shifted so that their values coincide for the 384 carbon graphene system. c The cross-sectional views of the electron density rearrangement distribution for PAH(6) with different water orientations. d Top views of the isosurface of electron density rearrangement, plotted with a value of 6.0 × 10−5 (blue) and  −6.0 × 10−5 (red) electrons Å−3. The SIE+CCSD calculations are performed using cc-pVDZ basis set.

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