Modeling graphene interactions beyond pairwise additivity

Dispersion (van der Waals) interactions between graphenic systems are commonly modeled by summing energy contributions between pairs of atoms or `''elements''. This pairwise assumption is now known to be inaccurate for such highly polarizable, highly anisotropic systems [1-5]. Many-electron correlation theories of RPA type [6] are more accurate, but are computationally intensive. Here we present a relatively simple type of model, based on long-wavelength RPA dielectric function data for stretched bulk graphite, that captures the non-additive physics. [1] J. F. Dobson, A. White, and A. Rubio, Phys. Rev. Lett. 96, 073201 (2006) [2] H. Y. Kim, J. O. Sofo, D. Velegol, M. W. Cole, and A. A. Lucas, J. Chem. Phys. 124, 074504 (2006) [3] A. White and J. F. Dobson, Phys. Rev. B 77, 075436 (2008) [4] A. J. Misquitta, J. Spencer, A. J. Stone, and A. Alavi, Phys. Rev. B 82, 075312 (2010) [5] R.-F. Liu, J. G. Angyan and J. F. Dobson, J. Chem. Phys. 134, 114106 (2011) [6] S. Lebegue, J. Harl, T. Gould, J. G. Angyan, G. Kresse, and J. F. Dobson, Phys. Rev Lett. 105, 196401 (2010)