Regensburg 2013 – scientific programme
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MA: Fachverband Magnetismus
MA 17: Magnetic Particles and Clusters (jointly with CPP, BP)
MA 17.11: Talk
Tuesday, March 12, 2013, 12:45–13:00, H22
Ab initio study of spin and charge dynamics on the homodinuclear complex [Ni2II(L-N4Me2)(emb)] — •Wei Jin, Georgios Lefkidis, and Wolfgang Hübner — Department of Physics and Research Center OPTIMAS, University of Kaiserslautern, Box 3049, 67653 Kaiserslautern, Germany
We present a first-principles investigation of spin and charge dynamics on the recently synthesized and characterized homodinuclear compound [Ni2II(L-N4Me2)(emb)] [1,2]. By calculating the oscillator strengths of the optical transitions we find good agreement of the peak positions in our theoretical ground-state absorption spectra with experiment. Extending our previous work [1], we predict a local ultrafast spin-flip scenario induced by high-energy laser pulses with the participation of charge-transfer states that are identified by Mulliken analysis of the involved states.
Additionally, for the two transient electronic states observed spectroscopically, which are related to the two charge dynamics with different time scales, we also fully characterize them and identify their relaxation time differences by exploiting the selection rules. The proof-of-principle demonstration clearly shows the possible application of optical properties and paves the way to coherently manipulate and detect spin and charge dynamics on dinuclear or even on multinuclear complexes.
[1] G. Lefkidis et al., J. Phys. Chem. A. 115, 1774 (2011).
[2] W. Jin et al., Phys. Rev. Lett., in press.