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Model systems for water interacting with graphene. [(a)–(c)] Free standing graphene with single water adsorbates (a), a bilayer (b), and a tetralayer (c) of ice Ih. Carbon atoms yellow, oxygen red, and hydrogen small blue balls. [(d)–(i)] Graphene on top of with every second [(d)–(f)] or eighth [(g)–(i)] surface Si atom forming a defect. Water adsorbates are considered on top of graphene (e) and between the graphene and the substrate (f), (h), and (i). Fully coordinated Si atoms are depicted as big blue balls, Si atoms at defects in green.
Band structures of supercells with fully relaxed single molecules (a), a bilayer (b), and a tetralayer (c) of water on graphene corresponding to Figs. 1(a)–1(c), respectively, are shown. The graphene bands are marked in green, the nearly free electron bands in blue. Due to the dipole moments, graphene’s nearly free electron band is shifted with respect to its bands.
Band structures for graphene on defective substrates. [(a)–(c)] and [(d)–(f)] graphene supercells with every second [(a)–(c)] or eighth [(d)–(f)] surface Si atom forming a defect. The corresponding geometries are shown in Figs. 1(d)–1(i), respectively. Spin up and down bands are shown at the same time. Contributions at the defect site are marked as green fat bands. (a) and (d) Without water adsorbates. (b) With water on top of graphene. (c), (e), and (f) With water between the graphene and the substrate. (c) and (f) dipole moment pointing tilted downward. (e) dipole moment pointing upward.
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