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Correction to "Simulation of an Electrical Double Layer Model with a Low Dielectric Layer between the Electrode and the Electrolyte".

I a recent paper, we reported a Monte Carlo (MC) simulation study on the properties of a model double layer with an inner layer (of width δ = 3 Å) introduced between the electrode and the electrolyte (the diffuse layer). The ions were not allowed to enter the inner layer. We used different dielectric constants for the electrode (ε1 → ∞), the inner layer (ε2), and the diffuse layer (ε3 = 80). The double layer geometry is usually simulated in a planar geometry, where periodic boundary conditions are applied in the dimensions parallel to the electrode surface. This requires taking the effect of charges outside the central simulation cell into account in order to mimic an infinite homogeneous system in those dimensions. We used the charged sheet method to handle these long-range corrections. In the case of the three dielectric slabs geometry, however, extra care must be taken to collect all the polarization charges induced on the ε1|ε2 and ε2|ε3 dielectric boundaries. The polarization charge is computed by our Induced Charge Computation (ICC) method, which is a numerical procedure that considers only a finite segment of the dielectric boundary cut out by the central simulation cell (note that there are faster ways to handle this electrostatic problem; see the work of dos Santos and Levin and references therein). Corrections to the polarization charges that fall outside the simulation cell must be included, however, in order to achieve charge neutrality in the bulk region in the middle of the simulation domain. The corrections were computed by taking fundamentally wellestablished values of the total polarization charges (obtained from Gauss’s law) and deducting the value given by ICC. The total induced charges (sum rules), however, have been reported erroneously in our paper (eqs 7, 8, and 29). The correct sum rules are