The density functional study of the stabilities, bond characters, static linear polarisabilities, and aromaticities of the `in-out' isomerism H_n-60@C_nH₆₀ (n=70, 72, 74)

This paper uses the density functional theory to analyse the stabilities, bond characters, static linear polarisabilities, and aromaticities of the 'in-out' isomerism H_n-60@C_nH₆₀ (n=70, 72, 74). The binding energies, C–H bond energies, and energy gaps explore that the 'in-out' isometric perhydrogenation of C_n (n=70, 72, 74) can remarkably improve the stabilities. The static linear polarisabilies of H_n-60@C_nH₆₀ (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.