Relaxation of moiré patterns for slightly misaligned identical lattices: graphene on graphite

Abstract

We study the effect of atomic relaxation on the structure of moiré patterns in twisted graphene on graphite and double layer graphene by large scale atomistic simulations. The reconstructed structure can be described as a superlattice of `hot spots' with vortex-like behaviour of in-plane atomic displacements and increasing out-of-plane displacements with decreasing angle. These lattice distortions affect both scalar and vector potential and the resulting electronic properties. At low misorientation angles (<$\sim$1${}^{\circ }$) the optimized structures deviate drastically from the sinusoidal modulation which is often assumed in calculations of the electronic properties. The proposed structure might be verified by scanning probe microscopy measurements.

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