Abstract
Ab initio calculations of structural, electron, and magnetic properties of “armchair” carbon nanotubes (NT) encapsulated by a “zigzag” chain of Fe atoms Fe2@(n,n)m (m = 1, 2; n = 4, 5, 6, 7, 8, 9), are performed within the framework of the density functional theory. It is shown that optimizing the structure along the NT axis can significantly impact the binding energy of the NT and the Fe atom chain. It follows from the calculations that Fe2@(5,5) is the most stable of all the investigated encapsulated nanotubes. A two-fold decrease in the concentration of Fe in an encapsulated NT converts the system from exothermic to endothermic (Fe2@(5,5)m) and vice versa (Fe2@(6,6)m)). For large radii of an encapsulated NT (>4.13 Å) the binding energy of the NT and the Fe atom chain goes to zero, and the magnetic moments of the Fe atoms and the deviation of the Fe atoms from the NT axis go toward analogous values of the free “zigzag” Fe atom chain.
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