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The most favourable physisorption mode of CH4 in respect to the (A) out-of-plane 12-ZGNR (Z4 site) and (C) in-plane 12-ZGNR. Charge density difference plots for each respective adsorption site are shown in (B) and (D). Charge depletion is represented by blue isosurfaces and positive charge accumulation is depicted in yellow isosurfaces. The adopted isosurface cut-off value was 0.04 e Å−3.
