4.6 Article

Multiscale partial charge estimation on graphene for neutral, doped and charged flakes

Journal

PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 20, Issue 31, Pages 20678-20687

Publisher

ROYAL SOC CHEMISTRY
DOI: 10.1039/c8cp02799d

Keywords

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Funding

  1. Research Council of Norway [237423, 267669]
  2. NOTUR [NN9254K]
  3. Research Board of Ghent University (BOF)

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The minimal-basis iterative stockholder (MBIS) and restrained electrostatic potential (RESP) methods were applied to examine the effects of edges and of nitrogen and boron dopants on the atomic partial charges of neutral and charged graphene flakes. The results provided the parameters to fit a second-order atom-condensed Kohn-Sham DFT model (ACKS2), accurately determining the partial charges, the dipole and local electric fields in large graphene flakes with negligible cost. Our approach can lead to improvements of graphene force fields in charged conditions and guide the design of media for catalytic applications.

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