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Updated: Jun 8, 2026

Modeling Ligands into Maps Derived from Electron Cryomicroscopy
Published on: July 19, 2024
Electronic mapping of molecular orbitals at the molecule-metal interface
M C Lennartz1, V Caciuc, N Atodiresei
1Institut für Festkörperforschung and JARA, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany.
Abstract:
The molecule-metal interface formed by pyridine-2,5-dicarboxylic acid chemically bonded to the Cu(110) surface is investigated by scanning tunneling microscopy and first-principles calculations. Our current-voltage spectroscopy studies reveal an electronic mapping of molecular orbitals as a function of tip position. By combining experimental and theoretical investigations, individual molecular orbitals are characterized by their energy and spatial distribution. The importance of adsorption geometries and conformational changes on the electron transport properties is highlighted.
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