Magnetic properties and electronic structures of hcp Fe, Co and Ni nanowires encapsulated in a zigzag (12,0) BN nanotube

The magnetic properties and electronic structures of ferromagnetic nanowires (FM=Fe, Co and Ni) encapsulated inside a zigzag (12,0) boron nitride nanotube (BNNT) are investigated by first-principle calculations. The relaxed geometry structures of FM/BNNT systems have only slightly changed. Formation energy analysis shows that the combining processes of Co/BNNT and Ni/BNNT systems are exothermic, and therefore the Co and Ni nanowires can be encapsulated into a semiconducting zigzag (12,0) BNNT and form stable hybrid structures. The charges are transferred from ferromagnetic nanowires to more electronegative BNNTs, and the formed FM-N bonds have covalent bond characteristics. The magnetic moments of FM/BNNT systems are smaller than those of the freestanding ferromagnetic nanowires, especially for the atoms on the outermost shell of the nanowires. The stable FM/BNNT systems exhibit higher magnetic moments, which can be useful for a wide variety of next-generation nanoelectronic device components.