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

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

2004-10-22

arxiv.org/abs/cond-mat/0410566v1

Physics

Condensed Matter

Disordered Systems and Neural Networks

10 pages, 3 figures. Submitted J. Chem. Phys

Scientific paper

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@C$_{60}$ and N@C$_{70}$, 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 C$_{60}$ and C$_{500}$, and discuss the implications for proposed quantum computing schemes.

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