Boron fullerenes: FromB80to hole doped boron sheets

Abstract

We demonstrate the existence of a family of stable boron fullerenes containing $80{n}^{2}$ atoms that is related to the family of $60{n}^{2}$ carbon icosahedral fullerene series and is compatible with the recently proposed stable boron sheets composed of triangular and hexagonal motifs. All electron density-functional calculations on the ${\text{B}}_{320}$, ${\text{B}}_{720}$, ${\text{B}}_{1280}$, and ${\text{B}}_{2000}$ confirm their stability and show that the quantum size effects open up electronic band gaps in the boron fullerenes at ${\text{B}}_{1280}$. Boron fullerenes below ${\text{B}}_{2000}$ have valence electronic structure identical to their corresponding carbon cousins from $60{n}^{2}$ family.