Coherent transport through spin-crossover single molecules.
Coherent quantum transport calculations were performed for high- and low-spin states of a mononuclear Fe(II) complex showing spin-crossover behavior using density functional theory methods combined with the non-equilibrium Green functions procedure. The high-spin state has a larger conductivity than the low-spin state; furthermore, it behaves as a spin filter, giving a β-polarized current.
Departament de Química Inorgànica and Institut de Recerca de Química Teòrica i Computacional, Universitat de Barcelona, Diagonal 645, Barcelona E-08028, Spain.
Daniel
D
Aravena
Eliseo
E
Ruiz