Hydrogen incorporation into BN fullerene-like nanostructures: A first-principles study

We performed density functional theory calculations to investigate the possibility of formation of endohedrally H@(BN)n–fullerene (n: 24, 36, 60) and H@C60 complexes for potential applications in solid-state quantum-computers. Spin-polarized approach within the generalized gradient approximation with the Perdew–Burke–Ernzerhof functional was used for the total energies and structural relaxation calculations. The calculated binding energies show that H atom being incorporated into B60N60 nanocage can form most stable complexes while the B24N24 and C60 nanocages might form unstable complex with positive binding energy. We have also examined the penetration of an H atom into the respective nanocages and the calculated barrier energies indicate that the H atom prefers to penetrate into the B24N24 and B60N60 nanocages with barrier energy of about 0.47 eV (10.84 kcal/mol). Furthermore the binding characteristic is rationalized by analyzing the electronic structures. Our findings reveal that the B60N60 nanocage has fascinating potential application in future solid-state quantum-computers.