Communication: Computing the Helmholtz capacitance of charged insulator-electrolyte interfaces from the supercell polarization.

@article{Zhang2018CommunicationCT,
  title={Communication: Computing the Helmholtz capacitance of charged insulator-electrolyte interfaces from the supercell polarization.},
  author={Chao Mo Zhang},
  journal={The Journal of chemical physics},
  year={2018},
  volume={149 3},
  pages={
          031103
        }
}
  • C. Zhang
  • Published 1 May 2018
  • Physics, Medicine
  • The Journal of chemical physics
Supercell modeling of an electrical double layer (EDL) at electrified solid-electrolyte interfaces is a challenge. The net polarization of EDLs arising from the fixed chemical composition setup leads to uncompensated EDLs under periodic boundary condition and convolutes the calculation of the Helmholtz capacitance [C. Zhang and M. Sprik, Phys. Rev. B 94, 245309 (2016)]. Here we provide a new formula based on the supercell polarization at zero electric field Ē = 0 (i.e., standard Ewald boundary… Expand
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