June has been a very successful month for Oliver Hofmann and his group, with three papers accepted in peer-reviewed journals.
Simon Erker expanded the applicability of atomistic simulations to charged surfaces and defects with his paper in The New Journal of Physics. The method will find future applications in the prediction of surface structures and interface charge transfer on transparent conductive oxides, which are frequently employed in LEDs and solar cells.
Elisabeth Verwüster published a paper in The Journal of Chemical Physics, which explores the nature of the interactions between self-assembled molecules on metal surfaces. Understanding these interactions will help understanding the relation between molecular structure and polymorph formation. In the long run, it should become possible to design molecules such that specific crystal forms can be induced. This expertise is of high importance for many fields, most notably pharmaceuticals and organic electronics.
Veronika Obersteiner demonstrated the first practical application of the SAMPLE code, a highly innovative structure algorithm that is being developed in the Hofmann group. Together with experimental support from Nijmegen (The Netherlands), she uncovered the surface polymorph formed by tetracyanoethylene on Au(111). Thanks to the efficiency of SAMPLE, which allows structure prediction in a fraction of the time conventional try-and-error procedures would require, she was able convincingly demonstrate that the surface structure contains elements that cannot be imaged by STM experiments – a clear success story for computational structure prediction. The results and an introduction to the SAMPLE strategy have now been accepted for publication in Nano Letters, the world’s leading journal for nanotechnology.