Structural and electronic properties of a large-scale Moir pattern of hexagonal boron nitride on Cu(111) studied with density functional theoryElectronic supplementary information (ESI) available. See DOI: 10.1039/c3nr00709j

Hexagonal boron nitride ( h -BN) adsorbed on metal surfaces shows great promise for applications in nanoscience. Depending on the nature of the substrate, effects such as an extended corrugation of the monolayer can be observed and utilized, e.g. for the patterning of adsorbed molecules. Here we present an in-depth computational study of the structural and electronic properties of a 6 nm Moir pattern formed by a rotated layer of h -BN on a Cu(111) surface. In contrast to related systems, the h -BN layer undergoes only minute structural changes upon adsorption. Nevertheless, the projected density of states at various atoms in the cell and the electrostatic potential above the surface are periodically modulated, leading to the experimentally observed electronic corrugation. We rationalize this observation with the variation in adsorption registry resulting in periodic changes of the lateral, rather than vertical, h -BNCu distances. The electronic corrugation of hexagonal BN on Cu(111) is rationalized with the modulation of adsorption registry in a 6 nm Moir pattern.