Ab Initio Study of Transition Metal Adsorption on a Borophene Nanosheet

In this letter, the effect of transition metal (TM) adsorption on the magnetic and electronic properties of borophene nanosheets is investigated. The borophene surface is modified by TMs, and its characteristics are evaluated using density functional theory. The appropriate site for TM adsorption is calculated on the middle of a hexagonal loop (H site). The binding energies between the adsorbed TMs and borophene are considerable, ranging between -3.28 to -4.91 eV. The magnetic moments of TMs reduce from their isolated atomic states, which are mainly related to the movement of charges of TM atoms from 3d to 4s orbitals. It is also concluded that electron transfer occurs from TMs to the borophene. The largest and smallest charge transfer values correspond to Mn and Co atoms, respectively. Our calculations indicate that the magnetic features of borophene nanosheets could be modified by TM adsorption, which has a promising application in spintronics.