Modelling spin qubits in carbon peapods

Details Modelling spin qubits in carbon peapods Modelling spin qubits in carbon peapods

2007-10-16

arxiv.org/abs/0710.3061v1

Physics

Condensed Matter

Materials Science

4 pages, 4 figures, submitted to PRL

Scientific paper

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.

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