Simulations of Laser- and STM-Driven Reactions at Surfaces: Electronic Structure and Dynamics
Prof. Tillman Klamroth
University of Potsdam, Theoretical Chemistry, Germany

Surfaces are known to strongly influence rates and mechanisms of chemical reactions. For instance, photo-induced reactions on metal surfaces are typically surface mediated, and proceed rather through couplings to so-called hot electrons, instead of a direct coupling to the laser field. Also, STM-induced reactions on surfaces, which are mostly triggered by the electric field in the tunneling junction or by so called inelastic electron tunneling (IET), are strongly influenced by the surface.
In this presentation the following examples for the theoretical simulation of laser- and STM-driven processes at surfaces will be presented: i) the femtosecond laser induced desorption of H2 (D2) from Ru(0001)[
1], ii) the STM-switching of a 1,5-cyclooctadien molecule (COD) on Si(100)[2] and iii) the non-local STM-induced desorption of Chlorobenzene on Si(111)-7x7[3]. For the simulations we use both, classical nuclear dynamics and open-system density matrix theory.

1. G. Fuchsel, J.C. Tremblay, T. Klamroth, P. Saalfrank, and C. Frischkorn, Phys. Rev. Lett. 109, 098303 (2012). 

2. S. Folsch, K. Zenichowski, J. Dokic, T. Klamroth, and P. Saalfrank, Nano Lett. 9, 2996 (2009); K. Zenichowski, J. Dokic, T. Klamroth, and P. Saalfrank, J. Chem. Phys. 136, 094705 (2012) ; 

3. M. Utecht, R. E. Palmer, T. Klamroth, Phys. Rev. Materials 1, 026001 (2017); M. Utecht, T. Gaebel, T. Klamroth, J. Comp. Chem., in press (2018).


About the Speaker

Prof. Klamroth did his diploma chemistry at the Free University in Berlin from 1991 till1997. He got a PhD in Theoretical Chemistry at the FU in 2000. The topic of the thesis was "Quantum dynamics of atoms and electrons at non rigid solid surfaces" and the work was mostly done at the University College London with Peter Saalfrank (October 1998 till February 2000). Afterwards, he did his habilitation in the group of Peter Saalfrank, first at Regensburg University later at the University of Potsdam till 2007.  Since then he is a group leader and Privatdozent for theoretical chemistry in Potsdam.

The majority of Prof. Klamroth’s research is concerned with the dynamics of electrons, atoms and molecules at solid surfaces, in nano scale systems and gas phase. Particularly he is interested in the dynamics of (optical) excited electrons, since they often induce further physical or chemical processes, for example a change in the state of a molecular switch on a surface or desorption of an adsorbate. The understanding of such ultra-fast electronic processes, which evolve within a few femtoseconds or even attoseconds, and the subsequent nuclear dynamics is important not only because of the impressive advances in laser technology, which led to the experimental generation of attosecond laser pulses, but also with respect to future applications in the field of molecular electronics or energy conversion.


2018-11-06 10:30 AM
Room: A403 Meeting Room
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