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Theoretical Study of Iron Filled Carbon Nanotubes

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TABLE I. Energy differences per atom, relative to bulk bcc Fe for freestanding hcp 共0001兲 iron nanowires of N atoms per layer, or 2N per unit cell
FIG. 2. 共Color online兲 Iron hcp 共0001兲 nanowire, with 6 atoms per layer, encapsulated in a carbon 共12,0兲 zig-zag nanotube
FIG. 3. 共Color online兲 Iron hcp 共0001兲 nanowire, with 12 Fe atoms per layer, encapsulated in a carbon nanotube system
FIG. 5. 共Color online兲 Isocurves of the difference between the spin up and the spin down charge densities for one layer of the 12 Fe-atoms per layer wire encapsulated in a 共15,0兲 carbon nanotube.
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