We present a polarization model incorporating coupled fluctuating charges and point inducible dipoles that is able to accurately describe the dipole polarizabilities of small hydrocarbons and, for sufficiently large graphene nanoflakes, reproduce the classical image potential of an infinite conducting sheet. When our fluctuating charge model is applied to the hexagonal carbon nanoflake C we attain excellent agreement with the image potential and induced charge distribution of a conducting sheet. With the inclusion of inducible dipole terms, the model predicts an image plane of = 1.3334 a, which falls in line with prior estimates for graphene. We consider the case of two charges placed on opposite sides of C and find that the fluctuating charge model reproduces classical electrostatics once again. By testing opposing and similar signs of the external charges, we conclude that an atomically thin molecule or extended system does not fully screen their interaction.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10494230 | PMC |
| http://dx.doi.org/10.1021/acs.jpclett.3c02013 | DOI Listing |
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