Stuffing improves the stability of fullerenelike boron clusters

First-principles electronic structure calculations show that boron clusters B(98), B(99), B(100), B(101), and B(102) based on icosahedral-B(12) stuffed fullerenes are more stable than the fullerenelike boron clusters. These more stable structures are envisaged as an icosahedral B(12) each vertex of which is connected to the apex of a pentagonal pyramid (B(6)) via radial 2c-2e sigma bonds. The resulting B(84) (B(12)@B(12)@B(60)) retains the same symmetry as C(60), and the B(n) (n = 84-116) clusters are generated around it. We further project the possibility of producing such B(12) based giant clusters.