Interaction of iron atoms with pristine and defective (8, 0) boron nitride nanotubes

Interaction of transition metal Fe atoms with pristine and defective (8, 0) boron nitride nanotubes have been investigated using density functional theory calculation. Our results indicate that a single Fe atom can adsorb on the outer wall of a perfect BN tube exothermically, and it can migrate along the tube surface easily, forming a stable Fe-Fe dimer for the double Fe atom adsorption. The presence of intrinsic defects, including single vacancy, divacancies, and Stone-Wales defects, can enhance the reactivity of BN tubes toward Fe. Special focus has been paid to the modulation on magnetic moment and spin configuration of atomic Fe adsorbed on the defect. Stable Fe-Fe dimer adsorption states exist on all intrinsic defects, characterized by distortion of local defect structures. Our findings propose a possible way for experiment to functionalize the BN tubes with transition metal iron.