Published online by Cambridge University Press: 08 August 2014
Synthesized ZnO nanotubes have finite wall thickness and holy hexagon section. Using density functional theory first we calculated structural and electronic properties of isolated and bundle of these systems. Then same calculations are performed for these systems which encapsulated Fe nanochain or Fe nanowires with different thickness. We found for both cases the bundle is more stable than isolated nanotube. Both pristine of isolated and bundle are semiconductor, in which the bundle energy gap is less than isolated nanotube. All encapsulated systems are spin polarized ferromagnetic with high magnetic moment. In each encapsulated nanotube for lower thickness all ZnO layers are metal but for high thickness the outer layers remained semiconductor.