Structural and magnetic properties of small symmetrical and asymmetrical sized fullerene dimers

TL;DR

This study uses density functional theory to explore how forming dimers of small fullerenes affects their magnetic properties, revealing potential for creating new magnetic carbon-based materials.

Contribution

It provides the first detailed analysis of magnetic property changes in small symmetrical and asymmetrical fullerene dimers upon formation.

Findings

Symmetrical fullerene dimers are more stable than asymmetrical ones.

Non-magnetic fullerenes become magnetic after dimerization.

Magnetic moments depend on inter-connecting bonds and cage distortion.

Abstract

Magnetism in carbon nanostructures is of high scientific interest, which could lead to novel magnetic materials. The magnetic properties of symmetrical and asymmetrical sized small fullerene dimers have been investigated using spin polarized density functional theory. The interaction energies depict that small fullerene cages form stable dimer structures and symmetrical sized fullerene dimers are found more stable than asymmetrical sized dimers. The dimerization of fullerene cages in different modes leads to change in their magnetic properties. The non-magnetic fullerene cages become magnetic after formation of dimer (C20-C20, C24-C24, C32-C32, C40-C40, C20-C24, C40-C44 and C44-C50),whereas the magnetism of magnetic fullerenes is enhanced or lowered after dimerization (C28-C28 C36-C36, C24-C28, C28-C32, C32-C36 and C36-C40). The individual cages of dimer structures show ferromagnetic interactions amongst them and resultant magnetic moment strongly depends on the type of inter-connecting bonds. The magnetism may also be explained based on distortion of carbon cages and change in the density of states (DOS) in dimer configuration. The calculations presented show strong possibility of experimental synthesis of small fullerene based magnetic dimers.