title: Pi-back-donation effect of the cyanide ligands on the electron correlation and charge transfer in Prussian blue RbMn[Fe(CN)(6)].
abstract: The temperature-induced charge transfer between the Mn and Fe sites in RbMn[Fe(CN)(6)] was analyzed by density functional theory calculations. Our analysis indicates that the extent of electron correlation (equivalently, the pairing energy or the on-site repulsion) is much greater for the Mn(n+) ion than for the Fe(n+) ion (n = 2, 3). This surprising and counterintuitive finding is a consequence of the pi-back-donation effect of the CN ligands.
authors.affiliation: Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27695-8204, USA.
authors.forename: Chuan
authors.initials: C
authors.lastname: Tian
authors.forename: Erjun
authors.initials: E
authors.lastname: Kan
authors.forename: Changhoon
authors.initials: C
authors.lastname: Lee
authors.forename: Myung-Hwan
authors.initials: MH
authors.lastname: Whangbo