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 examination of the energy components through energy decomposition analysis. Analysis of the absorption spectra indicated that both H2 encapsulated and empty fullerenes exhibited absorption in the UV region. Nevertheless, the inclusion of H2 within the fullerene cages appeared to have minimal influence on the reactivity parameters and absorption spectra, as evidenced by the comparison between the sets of empty and H2-confined fullerenes.MethodsThe computational work including the geometry optimization, followed by the frequency analysis and other parameters has been achieved using Gaussian09 software. For doing these calculations, B3LYP and CAM-B3LYP functionals along with 6–311 + G(d,p) basis set is used. In addition, MULTIWFN software has been considered for studying bonding analysis and energy decomposition analysis for the systems.