Boron Fullerene B80 Doped with Hydrogen and Phosphorus Atoms

Abstract

The incorporated H and P atoms in B₈₀ fullerene, is examined within the first-principles density functional theory (DFT) calculations for possible applications as single quantum bits (qubits) in solid-state quantum computers as well as molecular electronics devices. It was observed atomic displacement of both H and P atoms from the center of the cage so that the wall B atoms can form covalent bonds with encapsulated atoms making them unavailable for hyperfine contact coupling to the nuclear spin. Hence, B₈₀ fullerene nanocage may not be suitable for the solidstate quantum computers. However, the electronic structure for incorporated nanocages is significantly modified by the reduction of the band gap, inducing a metallic character to the encapsulated fullerene. This open the way towards the assessing the possibility to create molecular electronic nano-devices.