h-BN monolayer adsorption on the Ni (111) surface:: A density functional study

Hexagonal boron nitride (h-BN) monolayer adsorption on the Ni (111) surface has been studied within the framework of both the local density (LDA) and generalized gradient approximations (GGA) of density functional theory. Experimental results for the nature of the adsorption are inconclusive. Other workers, using the GGA functional, found differences in the adsorption energies for different adsorption configurations. We obtain these differences but find that they are local minima in a negative adsorption energy. Only within the LDA do we find that BN actually adsorbs on Ni (111). Both LDA and GGA results for adsorption energy, N and B distances from the Ni surface, and changes in the Ni magnetization and work function due to BN adsorption are reported for different adsorption configurations and compared with other calculations and experiment, where available.