Modelling spin qubits in carbon peapods

We have calculated electron spin interactions in chains of Sc@C82 endohedral fullerenes in isolation and inserted into a semiconducting or metallic single-walled carbon nanotube to form a peapod. Using hybrid density functional theory (DFT), we find that the spin resides mainly on the fullerene cage...

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Bibliographic Details
Main Authors Ge, Ling, Montanari, Barbara, Jefferson, John H, Pettifor, David G, Harrison, Nicholas M, Briggs, G. Andrew D
Format Journal Article
LanguageEnglish
Published 16.10.2007
Subjects
Physics - Materials Science
Physics - Strongly Correlated Electrons
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Summary:We have calculated electron spin interactions in chains of Sc@C82 endohedral fullerenes in isolation and inserted into a semiconducting or metallic single-walled carbon nanotube to form a peapod. Using hybrid density functional theory (DFT), we find that the spin resides mainly on the fullerene cage, whether or not the fullerenes are in a nanotube. The spin interactions decay exponentially with fullerene separation, and the system can be described by a simple antiferromagnetic Heisenberg spin chain. A generalised Hubbard-Anderson model gives an exchange parameter J and a Coulomb parameter U in good agreement with the DFT values. Within the accuracy of the calculations, neither semiconducting nor metallic nanotubes affect the interactions between the fullerene electron spins.
DOI:10.48550/arxiv.0710.3061