Results 1 - 1 of 1
Results 1 - 1 of 1. Search took: 0.015 seconds
[en] Ab initio calculations of structural, electronic and magnetic properties of ''chair'' carbon nanotubes Fe_2(n,n)_m (m = 1, 2; n = 4, 5, 6, 7, 8, 9) (NT) encapsulated by zigzag Fe atom chain were performed in the density functional theory framework. It is shown, that the structural optimization along NT axis may essentially change the binding energy of NT and Fe atom chain. It follows from calculations, that Fe_2(5,5) is the most stable among all investigated encapsulated nanotubes. Reducing the Fe concentration in encapsulated NT in two time converts system from exothermic to endothermic one (Fe_2(5,5)_m) and vice versa (Fe_2(6,6)_m)). At the large radii of encapsulated NT (> 4,13 A) the binding energy of NT and Fe atom chain tends to zero, also the Fe atoms magnetic moments and Fe atom deviations from NT axis tends to similar values for free zigzag Fe atom chain.