Modelling spin qubits in carbon peapods

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dc.creatorGe, Ling
dc.creatorMontanari, Barbara
dc.creatorJefferson, John H.
dc.creatorPettifor, David G.
dc.creatorHarrison, Nicholas M.
dc.creatorBriggs, G. Andrew D.
dc.date2007-10-16
dc.date.accessioned2026-07-07T08:36:38Z
dc.date.available2026-07-07T08:36:38Z
dc.descriptionWe 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.
dc.description4 pages, 4 figures, submitted to PRL
dc.identifierhttps://arxiv.org/abs/0710.3061
dc.identifierhttp://arxiv.org/abs/0710.3061
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/140133
dc.subjectMaterials Science
dc.subjectStrongly Correlated Electrons
dc.titleModelling spin qubits in carbon peapods
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