Imaging CoPc and CuPc molecules on the surface of silver (100)

We invite you to read the new paper Apparent Height of the Metal Atom in Phthalocyanine: Co vs Cu by Grażyna Antczak, Wojciech Kamiński, and Karina Morgenstern. The work was published in The Journal of Physical Chemistry C 2024 128 (33), 14056-14064.

The publication presents research on imaging CoPc and CuPc molecules on the surface of silver (100) using Scanning Tunneling Microscopy (STM) and quantum-mechanical calculations from first principles. The most significant result of this study is to determine the voltage range at which, through STM imaging, it is possible to distinguish CuPc molecules from CoPc adsorbed on the surface.

The work included advanced analysis of the electron structure of these systems in the form of Bader analysis to determine charge transfer and analysis of the spatial distribution of electron charge. The obtained results allowed to explain the differences in imaging those two adsorption systems in STM. STM measurements were performed using a low-temperature STM microscope at 5 K in the laboratory of Prof. Karina Morgenstern (Rühr University Bochum).

Large-scale calculations were performed using the computing resources of the Wrocław Center for Networking and Supercomputing (WCSS). The figure presents a comparison of obtained STM images with electronic structure obtained as a result of calculations within the density functional theory.