Exploring magnetic properties inside full equatorial BN-substituted fullerenes Cn (n=20, 24, 30, 36, 60, 80): A computational NICS characterization

Abstract

A density functional study has been performed at B3LYP/6-31G(d) level of theory to investigate the magnetic properties along the principal axes of tubular belts of full equatorial substituted BCN fullerenes in comparison with their parent fullerenes Cn (n=20, 24, 30, 36, 50, 80) based on NICS index. Independent of type and size of tubular BN belt, BCN fullerenes, unlike their parent fullerenes, represent short range of negative NICS values (aromatic character) calculated at the cage center. Full equatorial BN substitution noticeably affects the aromaticity character of antiaromatic fullerenes, like C24, and converts them to aromatic systems. The magnetic field inside two specific hybrid BCN fullerenes C10B5N5 and C10B10N10 has completely different intensities in each of their hemispheres which might lead to nanoparticles with unusual magnetic properties as promising candidates for electronic devices. Finally the influence of the carbon caps on such properties is also analyzed and it is concluded that the presence of the caps significantly affects electron delocalization and consequently aromaticity depending on the properties characterizing the caps and the remaining BN-tubular parts.