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Lowest-energy DMSO adsorption geometry on (a) (100) and (b) (110) β-CuSCN surfaces. The corresponding differential charge density iso-surface contours are shown in (c) for (100) and (d) for (110) surface. Iso-surface contour colour: electron density accumulation (green) and depletion (red) by 0.02 e/Å3. Atomic colour: brown = Cu, grey = C, blue = N, and yellow = S.
