Ab initio simulation of magnetically functionalized carbon nanotubes

Abstract

Fe and Fe₃C nanoclusters are of interest because of their potential use in spintronics. Such systems may be fabricated inside carbon nanotubes, where exchange bias has is important. An additional motivation to study these systems is to investigate the influence of iron-carbon interaction determines on magnetic ordering and properties of the system Fe cluster in carbon nanotube (CNT) The structural arrangements and magnetic properties of iron encapsulated in carbon nanotubes were investigated.. The geometry and magnetic structure of freestanding state and encapsulated in CNT Fe and cementite Fe₃C clusters were simulated using ab initio methods. Besides, properties of the Fe cluster-nanotube system was studied when clusters are present in the single and multiwall carbon nanotubes. When the ratio of the cluster to nanotube diameter is enough small the system is stable and the spin polarization near the Fermi energy is high. If that ratio is close to 1, such system is less stable and a tendency towards antiferromagnetic ordering is revealed.