Adsorption of 3 d, 4 d, and 5 d transition-metal atoms on single-layer boron nitride

The adsorption of 3d, 4d, and 5d transition-metal (TM) atoms on single-layer boron nitride (SLBN) sheets was systematically studied through comparison of structural and magnetic properties determined using first-principles calculations. We found that the majority of TM atoms were chemically adsorbed on SLBN with adsorption energies larger than 0.5 eV, whereas some TM atoms in d⁵ or d¹⁰ configuration were physically adsorbed on SLBN with adsorption energies lower than 0.5 eV. The charge density difference indicated that the main contribution to the adsorption energy was the interaction between the TM and the nearest B atoms rather than N atoms. Moreover, TM adatoms from Sc (Y, La) to Co (Rh, Ir) and Cu (Ag, Au) displayed nonzero magnetic moments arising from the d-orbital occupation of TM atoms. Our results provide fundamental knowledge of TM atom adsorption on SLBN, which will be useful for not only spintronics applications but also the development of magnetic nanostructures.