Incapsulation of “armchair”-type nanotubes by the “zigzag” Fe atoms chains
V.G. Boutko, A.A. Gusev, T.N. Shevtsova, and Yu.G. Pashkevich
O.O. Galkin Donetsk Institute for Physics and Engineering NAS of Ukraine, Kyiv 03680, Ukraine
Received December 14, 2015
Аb initio calculations of structural, electronic and magnetic properties of “chair” carbon nanotubes Fe2@(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 Fe2@(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 (Fe2@(5,5)m) and vice versa (Fe2@(6,6)m)). At the large radii of encapsulated NT (> 4,13 Å) 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.
PACS: 71.20.Tx Fullerenes and related materials; intercalation compounds; PACS: 73.22.–f Electronic structure of nanoscale materials and related systems; PACS: 61.48.De Structure of carbon nanotubes, boron nanotubes, and other related systems.
Key words: electronic structures, carbon nanotube “armchair”, encapsulation, “zigzag” Fe atom chain, binding energy, magnetic moment of Fe.