Molecular Manipulation Lab

The quest for control

Controlled molecular manipulation means knowing the transient conformations and positions of the molecule during manipulation and using this information to reach in a controlled way a target state.

As soon as the relation molecular conformation <----> measurement value has been mapped out completely by automated experiments and machine learning, the identification of precise molecular conformations at any time during manipulation becomes possible. The manipulation process can be described as a hidden Markov chain of incremental tip displacement steps that move the tip through a trajectory Rtip,1,…, Rtip,J, where 1 … J enumerate the discrete steps. We will therefore infer the (hidden) conformations during manipulation from the measured sequence of Δf values [Δf (Rtip,1)…Δf (Rtip,J)] and the manipulation map by employing a particle filter, a method that is used in control theory. In this method a cloud of particles is generated in tip position space of the manipulation map. The particles are randomly distributed around the estimated initial state of the junction (right after tip-molecule contact) and propagated in the manipulation map with each tip displacement step. After J tip steps each particle is characterized by a unique trajectory and sequence [Δf (Rtip,1)…Δf (Rtip,J)] of Δf values read off from the manipulation map. Of these, the actual tip trajectory in the experiment is the one whose sequence matches best with the measured sequence. To avoid unraveling, we will in certain intervals re-condense the cloud of particles around the region of highest probability.

R. Findeisen et al. Control on a molecular scale: A perspective, American Control Conference (ACC) (2016)
News

June 27th, 2019

"The theory of scanning quantum dot microscopy" Read at J Phys. Cond. Mat.

June 10th, 2019

New scanning quantum dot microscopy (SQDM) paper online. Quantitative measurements of surface potentials and dipoles. New window to the nanoscale world. Read at Nature Materials Read full-text w/o subscription Press release

February 15th, 2019

We welcome Joshua Scheidt, computer science student at Maastricht University, who joins the MoMaLab for his master thesis.

February 4th, 2019

Hand-controlled STM-based atomic manipulation with real-time visual feedback from an MD simulation Read at Beilstein..

October 25th, 2018

We have been granted 2 Mio core‑h on JURECA for our simulation work on molecular adsorption and manipulation.
Meet us at
The 22nd International Conference on NC-AFMRegensburg, Germany, July 29 - August 2, 2019
Hands-on DFT and beyondBarcelona, Spain, August 26 - September 6, 2019
▶   704. WE-Heraeus-Seminar "Exploring the Limits of Nanoscience with Scanning Probe Methods"Bad Honnef, Germany, 27-31 October 2019