Impact of confining hydrogen molecule inside fullerenes: A glance through DFT study

ContextIn this work, we have studied different properties of a series of fullerenes, from C24 to C50 by confining hydrogen molecule inside their cavity. The compression of the hydrogen molecule upon encapsulation is evidenced by its altered bond length, while a slight expansion of the fullerene cages due to H2 confinement is also noted. The chemical reactivity parameters of both the empty and H2 confined fullerenes are computed, alongside an …