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Charge redistribution induced by the adsorption of (a) H2O and (b) O2 on C3N3Cu, where the arrow refers to the direction of charge transfer and cyan and yellow denote charge depletion and accumulation, respectively. (c) Spin density distribution and local magnetism moments (μB) of O, Cu, and N atoms and (d) PDOS of O2-adsorbed C3N3Cu. In the maps of spin density distribution, the yellow and cyan surfaces describe the densities of spin-up and spin-down states, respectively.
