Abstract:
The structural, electronic and magnetic properties of Co
10 nanowire encapsulated inside (12,0) boron nitride nanotube (BNNT) were investigated by the first-principles calculations. A approximate regular triangle cross section shape is formed for outer (12,0) BNNT in the relaxed geometry structure of Co
10/BNNT(12,0) system. Binding energy analysis shows that the combining processes of Co
10/BNNT(12,0) system is exothermic, and therefore the Co
10 nanowire can be encapsulated into semiconducting (12,0) BNNT and form a stable hybrid structure. The charges are transferred from Co
10 nanowire to more electronegative BNNT, and the formed Co-N bonds have polar covalent bond characteristics. The magnetic moment of Co
10/BNNT(12,0) system is smaller than that of the freestanding Co
10 nanowire. The stable Co
10/BNNT(12,0) system exhibit higher magnetic moment and half-metal character implying which can be useful for a wide variety of next-generation magnetic data storage and spintronics devices.