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. 2023 Jul 21;19(15):5199–5209. doi: 10.1021/acs.jctc.3c00359

Figure 5.

Figure 5

Electrostatic energy of a test charge between two sides of a graphite electrode. (a) The graphite electrode in vacuum under 3D PBCs is used as the model for representing a perfect metal electrode. (b) The total electrostatic energy of the system when moving the test charge between two sides of electrode. The solid line corresponds to the theoretical result Inline graphic, where L is the size of the vacuum slab and z the distance between the test charge and the electrode surface.