6533b7d5fe1ef96bd1264f59
RESEARCH PRODUCT
Formation of linear Ni nanochains inside carbon nanotubes: Prediction from density functional theory
Yuri F. ZhukovskiiJurijs KazerovskisSergei PiskunovPavel N. D’yachkovStefano Belluccisubject
NanostructureMaterials scienceIntermolecular forceGeneral Physics and AstronomyCarbon nanotubeBond formationElementary chargelaw.inventionCondensed Matter::Materials SciencelawChemical physicsComputational chemistryRedistribution (chemistry)Density functional theoryPhysical and Theoretical ChemistryGround statedescription
Abstract First principles calculations have been performed to investigate the ground state properties of monoperiodic single-walled carbon nanotubes (CNTs) containing nanochain of aligned Ni atoms inside. Using the PBE exchange-correlation functional ( E xc ) within the framework of density functional theory (DFT) we predict the clusterization of Ni filaments in ( n ,0) CNTs for n ⩾ 9 and for ( n , n ) CNTs for n ⩾ 6. The variations in formation energies obtained for equilibrium defective nanostructures allow us to predict the most stable Ni@CNT compositions. Finally, the electronic charge redistribution has been calculated in order to explore intermolecular properties leading to stronger Ni–Ni bond formation.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-07-01 | Chemical Physics Letters |