The density functional study of the stabilities, bond characters, static linear polarisabilities, and aromaticities of the ‘in-out’ isomerism Hn−60@CnH60 (n = 70, 72, 74)

Abstract

This paper uses the density functional theory to analyse the stabilities, bond characters, static linear polarisabilities, and aromaticities of the ‘in-out’ isomerism Hn−60@CnH60 (n = 70, 72, 74). The binding energies, C-H bond energies, and energy gaps explore that the ‘in-out’ isometric perhydrogenation of Cn (n = 70, 72, 74) can remarkably improve the stabilities. The static linear polarisabilies of Hn−60@CnH60 (n = 70, 72, 74) are indeed relative to their shapes, while they show almost nonaromatic character. This study can suggest that the ‘in-out’ isometric perhydrogenation of fullerenes could lead to the invention of entirely novel potential hydrogen storage nanomaterials.