X24Y24 fullerene-like cages with the group III and V elements X = B, Al, and Ga; Y = N, P, and As: a DFT prediction

摘要

We performed density functional calculations to characterize geometry, stability, electronic, and magnetic properties of the X24Y24 fullerene-like cages, X = B, Al, and Ga; Y = N, P, and As. Binding energies E (bin) of the X24N24 cages are larger than those of the X24P24 and X24As24 cages while they become smaller by going to the heavier elements of group V. Regarding the NMR parameters and natural charge analysis of X24Y24 cages, there are three signature ranges for chemical shielding of the magnetic nuclei in these compounds, each of which is related to the nuclei with similar local structure. An increasing trend is observed for chemical shielding values of elements of group III as the natural charges in these cages increase. Moreover, high point charges are predicted to establish an overall charge transfer on the surface of III-V fullerene-like cages. Since each of the elements of group V in these cages is surrounded by opposite charged elements of group III, these cages can serve as good candidates for hydrogen storage.