Thomas-Fermi Theory of the Hyperfine Constants of Endohedral Fullerene Atoms

Original · EN

We present a modified Thomas-Fermi theory that describes the increase of the hyperfine coupling constants of endohedrally enclosed atoms. We use the March boundary conditions corresponding to a positively charged spherical shell surrounding the nuclear potential to represent the effect of the fullerene shell. We obtain quantitative agreement with experimental data for N@C₆₀ and N@C₇₀, and find that fullerene radius dominates over the fullerene charge in its effect on the hyperfine coupling constants. We also present predictions for the hyperfine coupling constants of the endohedral nitrogen fullerenes between C₆₀ and C₅₀₀, and discuss the implications for proposed quantum computing schemes.