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Coherent Transport through Spin-Crossover Single Molecules.

Coherent quantum transport calculations were performed for high- and low-spin states of a mononuclear Fe 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...

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Published in:Journal of the American Chemical Society Vol. 134; no. 2; pp. 777 - 780
Main Authors: Aravena, Daniel, Ruiz, Eliseo
Format: Article
Published: American Chemical Society 1/18/2012
Subjects:
Molecular rotation
Inorganic chemistry
Density functionals
Green's functions
Nuclear spin
Metal complexes
Iron
Online Access:View this record in EBSCOhost

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