Abstract
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 configuration is the chemisorbed structure, many weakly bound (physisorbed) states can be realized via growth around an hBN nucleus trapped in an off-registry position. This finding provides an explanation for seemingly contradictory sets of reports on the configuration of hBN on Ni (111).
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