title: Ab initio theory for ultrafast magnetic local spin flip on the newly synthesized homodinuclear complex [Ni(II)2(L-N4Me2)(emb)].
abstract: We present a fully ab initio calculation, the synthesis and the characterization of the homodinuclear [Ni(2)(II)(L-N(4)Me(2))(emb)] complex, which can act as a prototypic, realistic substance for ultrafast laser-induced spin dynamics. The new compound, which has been synthesized and characterized, consists of two magnetic centers with different spin properties and different local symmetries (distorted octahedral versus distorted square-planar) and exhibits strong spin localization. We calculate the vibrational and electronic spectra of the compound and predict a local spin-flip scenario. The very existence and the properties of the compound represent an important step toward ultrafast experimental spin dynamics in ligand-stabilized multicenter compounds and paves the path toward laser-induced magnetic logic on a single molecule.
authors.affiliation: Department of Physics and Research Center OPTIMAS, Kaiserslautern University of Technology, PO Box 3049, 67653 Kaiserslautern, Germany. lefkidis@physik.uni-kl.de
authors.forename: G
authors.initials: G
authors.lastname: Lefkidis
authors.forename: C
authors.initials: C
authors.lastname: Li
authors.forename: G
authors.initials: G
authors.lastname: Pal
authors.forename: M
authors.initials: M
authors.lastname: Blug
authors.forename: H
authors.initials: H
authors.lastname: Kelm
authors.forename: H-J
authors.initials: HJ
authors.lastname: Krüger
authors.forename: W
authors.initials: W
authors.lastname: Hübner