Application of the Hubbard model to Cp*2Yb(bipy), a model system for strong exchange coupling in lanthanide systems
作者： Wayne W. Lukens , Nicola Magnani , Corwin H. Booth
DOI: 10.1021/IC300037Q
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摘要: Application of the Hubbard model to Cp* 2 Yb(bipy), a system for strong exchange coupling in lanthanide systems Wayne W. Lukens*, Nicola Magnani, and Corwin H. Booth Chemical Sciences Division Lawrence Berkeley National Laboratory Berkeley, CA, 94720 KEYWORDS: single molecule magnet, model, lanthanide, coupling, magnetism ABSTRACT: Exchange is quantified (Ln) magnets (SMMs) containing bridging N 23- radical ligand between [Cp* Yb] + bipy R- Yb(bipy) where pentamethylcyclopentadienyl 2,2’-bipyridyl. In case these SMMs, magnitude Ln ion , 2J, very similar barrier magnetic relaxation, U eff . A molecular version applied which unpaired electrons on metal ions have direct overlap with residing ligands. The explicitly addresses electron correlation, essential understanding behavior complexes. This quantitatively explain its 2J = -0.11 eV (-920 cm -1 ). also used presence SMMs spins are coupled via results suggest that increasing clusters could lead an increase blocking temperatures exchange-coupled suggesting routes rational design future SMMs.
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