Spin crossover of spiro-biphenalenyl neutral radical molecular conductors.

摘要: We present ab initio molecular and solid-state calculations at the level of density functional theory (DFT) for ethyl-substituted spiro-biphenalenyl neutral radical organic conductor. find that phase transition this material is accompanied by a spin crossover (low-spin, LS, to high-spin, HS), consequently different band becomes conduction band. The energy gap (Eg) increases from 0.12 eV low-temperature polymorph 0.23 high-temperature corresponding occupancy causing change in number available charge carriers, explaining conductivity 2 orders magnitude transition. These values are also consistent with structural, IR, electrical conductivity, magnetic susceptibility data Itkis et al. proximity monomers stacking dimers closely related material.