The nature and strength of inter-layer binding in graphite

TL;DR

This paper uses advanced quantum Monte Carlo methods to accurately compute the inter-layer binding energy in graphite, providing insights into its bonding properties and validating results against experimental data.

Contribution

It introduces ab-initio quantum Monte Carlo calculations to analyze inter-layer bonding in graphite, offering improved accuracy over previous methods.

Findings

Equilibrium inter-layer binding energy matches recent experimental values.

Quantum Monte Carlo results align with random phase approximation predictions at large separations.

Provides detailed analysis of energy behavior as a function of interlayer distance.

Abstract

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.