Concept for the Real-Time Monitoring of Molecular Configurations during Manipulation with a Scanning Probe Microscope

• Published in: Journal of physical chemistry. C 2023-07, Vol.127 (28), p.13817-13836
• Main Authors: Scheidt, Joshua, Diener, Alexander, Maiworm, Michael, Müller, Klaus-Robert, Findeisen, Rolf, Driessens, Kurt, Tautz, F. Stefan, Wagner, Christian
• Format: Article
• Language: English
• Subjects: C: Physical Properties of Materials and Interfaces
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/acs.jpcc.3c02072

A bold vision in nanofabrication is the assembly of functional molecular structures using a scanning probe microscope (SPM). This approach requires continuous monitoring of the molecular configuration during manipulation. Until now, this has been impossible because the SPM tip cannot simultaneously act as an actuator and an imaging probe. Here, we implement configuration monitoring using experimental data other than images collected during the manipulation process. We model the manipulation as a partially observable Markov decision process (POMDP) and approximate the actual configuration in real time using a particle filter. To achieve this, the models underlying the POMDP are precomputed and organized in the form of a finite-state automaton, allowing the use of complex atomistic simulations. We exemplify the configuration monitoring process and reveal structural motifs behind measured force gradients. The proposed methodology marks an important step toward the piece-by-piece creation of supramolecular structures in a robotic and possibly automated manner.