Density functional investigation of metal encapsulated X@C12Si8 heterofullerene (X=Li+, Na+, K+, Be2+, Mg2+, Ca2+, Al3+, Ga3+)

The stability and the possible application of our recently reported SiC heterofullerenes inspire the investigation of their further stabilization through ion encapsulation. The endohedral complexes X@C12Si8, where X=Li+, Na+, K+, Be2+, Mg2+, Ca2+, Al3+, and Ga3+, are probed at the MPWB1K/6-311G⁎ and B3LYP/6-311G* levels of theory. The optimized geometries show the expanding or contracting capability of C12Si8 in order to accommodate metal ion guests. The inclusion energies indicate the stability of the complexes compared to the components. Meanwhile, the calculated binding energies show the stabilization of C12Si8 through the inclusion of Be2+, Mg2+, Al3+, and Ga3+. The host-guest interaction that is probed through NBO atomic charges supports the obtained results. This study refers to “metal ion encapsulation” as a strategy for stabilization of SiC heterofullerenes.