Stuffing improves the stability of fullerenelike boron clusters

Abstract

First-principles electronic structure calculations show that boron clusters B₉₈, B₉₉, B₁₀₀, B₁₀₁, and B₁₀₂ based on icosahedral-B₁₂ stuffed fullerenes are more stable than the fullerenelike boron clusters. These more stable structures are envisaged as an icosahedral B₁₂ each vertex of which is connected to the apex of a pentagonal pyramid (B₆) via radial 2c-2e σ bonds. The resulting B₈₄ (B₁₂@B₁₂@B₆₀) retains the same symmetry as C₆₀, and the B_n (n=84-116) clusters are generated around it. We further project the possibility of producing such B₁₂ based giant clusters.