Molecular Manipulation

Molecular layer patterned with a scanning probe microscope controlled by an autonomous learning agent.

About

We are studying the manipulation and control of individual molecules with the tip of a scanning probe microscope (SPM). Properly arranged, such molecules could form the basis of future electronic or quantum circuits. We address the major challenges of SPM-based molecular manipulation in an interdisciplinary approach including experiments, simulations, machine learning and control theory.

This research is funded by an ERC Starting Grant.

Research Topics

  • Learning and control for molecular nanofabrication
  • Theory of molecular manipulation
  • Scanning Quantum Dot Microscopy (SQDM)
  • Fabrication of atomic-scale quantum structures

Contact

Dr. Christian Wagner

PGI-3

Building 02.4w / Room 332

+49 2461/61-3538

E-Mail

Members

Dr. Mong-Wen GuBuilding 02.4w / Room 126+49 2461/61-6362

Research

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Learning and Control for Molecular Nanofabrication

To advance the field of SPM-based fabrication of molecular nanostructures, we introduce machine learning and control theory to the field. For example, we pioneered autonomous nanofabrication using a reinforcement learning agent and combined machine learning and control theory both to reveal molecular conformations during manipulation and to speed up scanning quantum dot microscopy.

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Theory of Molecular Manipulation

Using density functional theory and molecular mechanics simulations, we study the properties of metastable molecular conformations created by single-molecule manipulation with scanning probe microscopes (SPM).

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Scanning Quantum Dot Microscopy (SQDM)

Our single-molecule manipulation experiments have led us to the discovery of a new scanning probe technique that is able to image nanoscale variations of the electrostatic potential of surfaces with very high sensitivity and spatial resolution.

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Fabrication of Atomic-Scale Quantum Structures

Using SPM for controlled single-molecule and atom manipulation, we search for new ways of fabricating surface structures whose quantum properties can be exploited for fundamental studies of quantum entanglement, possibly leading to future applications in quantum technology.

Recent Publications
  • R. Bolat, J. M. Guevara, P. Leinen, M. Knol, H. H. Arefi, M. Maiworm, R. Findeisen, R. Temirov, O. T. Hofmann, R. J. Maurer, F. S. Tautz, and C. Wagner, “Electrostatic potentials of atomic nanostructures at metal surfaces quantified by scanning quantum dot microscopy”, Nat. Commun. 15, 2259 (2024). https://doi.org/10.1038/s41467-024-46423-4
  • J. Scheidt, A. Diener, M. Maiworm, K.-R. Müller, R. Findeisen, K. Driessens, F. S. Tautz, and C. Wagner, “Concept for the real-time monitoring of molecular configurations during manipulation with a scanning probe microscope”, J. Phys. Chem. C 127, 13817 (2023). https://doi.org/10.1021/acs.jpcc.3c02072
  • V. G. Ruiz, C. Wagner, F. Maaß, H. H. Arefi, S. Stremlau, P. Tegeder, F. S. Tautz, and A. Tkatchenko, “Accurate quantification of the stability of the perylenetetracarboxylic dianhydride on Au(111) molecule–surface interface”, Comm. Chem. 6, 136 (2023). https://doi.org/10.1038/s42004-023-00925-2
Last Modified: 25.02.2025
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