Professor Mats Persson, Surface Science Research Centre, The University of Liverpool, Liverpool, UK

Tunneling Electron-Induced Reactions: Tautomerisation and Reversible Bond Formation in Single Molecules

In the first part, I will present our recent work on tunneling electron-induced tautomerisation of
single porphycene molecules on a Cu(110) surface [1,2]. In particular, how this tautomerisation can
be controlled by nearby atoms or molecules will be discussed.
In the final part, I will present our recent developed simplified density functional theory scheme to
handle charged adsorbates on insulating films supported by a metal substrate. This scheme
circumvents the delocalisation error in current exchange-correlation functionals and reduces the
computational effort by two orders of magnitude by not treating the metal substrate electrons
explicitly[3,4]. This scheme enables us, for instance, to carry out ab-initio molecular dynamics on
an excited state potential energy surface behind the dynamics of reversible bond formation in a
single metallo-organic complex adsorbed on a sodium chloride bilayer supported by a metal
substrate [5].

1. T. Kumagai, F. Hanke, S. Gawinkowski, J. Sharp, K. Kotsis, J. Waluk, M. Persson, and L.
Grill, Nature Chemistry 6, 41 (2014)
2. T. Kumagai, F. Hanke, S. Gawinkowski, J. Sharp, K. Kotsis, J. Waluk, M. Persson, and L.
Grill, Physical Review Letters 111, 246101 (2013)
3. I. Scivetti and M. Persson, (arXiv:1310.8476 [cond-mat.mtrl-sci])
4. I. Scivetti and M. Persson, Journal of Physics: Condensed Matter 25, 355006 (2013)
5. F. Mohn, J. Repp, L. Gross, G. Meyer, M. S. Dyer, and M. Persson, Physical Review Letters
105, 266102 (2010)