2004/10/22 by Joshua Schrier, K. Birgitta Whaley, Schrier, Joshua +1
Chemistry · Materials Science · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Chemical and Physical Properties of Materials #Disordered Systems and Neural Networks (cond-mat.dis-nn) #FOS: Physical sciences #Fullerene Chemistry and Applications #Other Condensed Matter (cond-mat.other) #cond-mat.dis-nn #cond-mat.other
paper · pdf · doi:10.48550/arxiv.cond-mat/0410566
10 pages, 3 figures. Submitted J. Chem. Phys
arxiv created 2004/10/22 · openalex publication_date 2004/10/22 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
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.