The nature and strength of inter-layer binding in graphite

ORAL

Abstract

We compute the interlayer bonding properties of graphite using an ab initio many-body theory. We carry out variational and diffusion quantum Monte Carlo calculations and find an equilibrium interlayer binding energy in good agreement with most recent experiments. We also analyze the behavior of the total energy as a function of interlayer separation at large distances comparing the results with the predictions of the random phase approximation. We then estimate the ratio between exfoliation and binding energy.\\[4pt] {\it Phys. Rev. Lett} {\bf 103}, 196401 (2009)

*Work supported by DOE/BES DE-FG02-06ER46262

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Authors

  • Leonardo Spanu

    • Department of Chemistry, University of California at Davis, Davis, 95616 CA
    • Dept. of Chemistry, UC Davis
    • Chemistry Department, UC Davis, Davis CA

  • Sandro Sorella

    • International School for Advanced Studies SISSA-ISAS and Democritos Trieste, Italy

  • Giulia Galli

    • Dept. of Chemistry and Dept. of Physics, UC Davis
    • Department of Chemistry and Department of Physics, University of California Davis
    • Dept of Chemistry \& Dept Physics, UC Davis
    • Department of Chemistry and Department of Physics, UC Davis, USA
    • Department of Chemistry and Department of Physics, University of California, Davis
    • UC Davis
    • Department of Chemistry, University of California, Davis, USA
    • University of California, Davis
    • Department of Chemistry and Department of Physics, University of California, Davis, CA, 95616
    • Department of Chemistry and Department of Physics, University of California, Davis, CA 95616
    • Chemistry Department and Physics Department UC Davis, Davis CA