Strongly and Weakly Interacting Configurations of Hexagonal Boron Nitride on Nickel

Using density functional theory calculations with van der Waals corrections, we have investigated the stability and electronic properties of monolayer hexagonal boron nitride (hBN) on the Ni(111) surface. We have found that hBN can bind either strongly (chemisorption) or weakly to the substrate with metallic or insulating properties, respectively. While the more stable con ̄guration is the chemisorbed structure, many weakly bound (physisorbed) states can be realized via growth around an hBN nucleus trapped in an o®-registry position. This ̄nding provides an explanation for seemingly contradictory sets of reports on the con ̄guration of hBN on Ni(111).