First-principles studies of Fe atoms adsorption on hydrogen-terminated boron nitride nanoribbons

By using density functional theory (DFT), we have studied the adsorption of Fe atoms on boron nitride nanoribbons (BNNRs). The stabilities of Fe atoms adsorption on BNNRs for the inner sites are very weakly dependent on the adsorption sites and Fe atoms energetically prefer to be adsorbed on the edge boron sites. The analysis of electronic structures shows that the most of the stable systems are the interesting spin gapless semiconductors. The magnetism of the Fe adatom is preserved well on the BNNRs, very close to that of the corresponding isolated atom for all the considered adsorption sites.

► Adsorption of Fe atom on BN nanoribbons has been studied using first-principles calculation.
► Fe atoms energetically prefer to be adsorbed on the sites near the edge boron atoms.
► The most of the obtained stable systems are the spin gapless semiconductors.
► The magnetism of the adatom is preserved well on the BN nanoribbons.