“…Nevertheless, the detailed structures, stabilities, and properties of these Si heterofullerenes are still far from being well understood, although some theoretical work has been done, even in fully substituted Si 60 [53] and Si 28 [54], which experimentally have not been observed so far. We hereby undertake a theoretical study on two selected heterofullerenes C 2n−m Si m (with 2n = 28, 60; m = 1, 2, 3).…”