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...

Descripción completa

Detalles Bibliográficos

Publicado en:	Journal of the American Chemical Society Vol. 134; no. 2; pp. 777 - 780
Autores principales:	Aravena, Daniel, Ruiz, Eliseo
Formato:	Artículo
Publicado:	American Chemical Society 1/18/2012
Materias:	Molecular rotation Inorganic chemistry Density functionals Green's functions Nuclear spin Metal complexes Iron
Acceso en línea:	Ver este registro en EBSCOhost