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arxiv: 0910.4983 · v1 · pith:7ED5A7HVnew · submitted 2009-10-26 · ❄️ cond-mat.mtrl-sci · cond-mat.mes-hall

The nature and strength of inter-layer binding in graphite

classification ❄️ cond-mat.mtrl-sci cond-mat.mes-hall
keywords inter-layerbindingenergygraphiteab-initioagreementanalyzedapproximation
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We computed the inter-layer bonding properties of graphite using an ab-initio many body theory. We carried out variational and diffusion quantum Monte Carlo calculations and found an equilibrium inter-layer binding energy in good agreement with most recent experiments. We also analyzed 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.

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