INCORPORATION OF Ni NANOFILAMENT INSIDE CARBON NANOTUBES: DFT CALCULATIONS

First principles calculations have been performed to investigate ground state properties of monoperiodic carbon nanotubes (CNTs) containing nanochain of Ni atoms inside. Using PBE exchange-correlation functional (Exc) within the framework of density functional theory (DFT), we predict the fragmentation of Ni nanofilament inside (n,0) CNTs for n > 10, while in (n,n) NTs the nanochain composed from Ni atoms is stable irrespectively on the nanotube diameter. The variations in formation energies obtained for equilibrium defective nanostructures allow us to predict the most stable compositions, irrespectively on the growth conditions. The changes in the electronic structure are analyzed in order to show an extent of localization for the ferromagnetic ground state.