Dresden 2026 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 31: Responsive and Adaptive Systems
CPP 31.3: Vortrag
Mittwoch, 11. März 2026, 10:15–10:30, ZEU/0255
Photoresponsive Control of Fullerene Diffusion in Azo-BT Nanotraps — Dmitry A. Ryndyk1,2 and •Olga Guskova1 — 1IPF Dresden, Dresden, Germany — 2TU Dresden, Dresden, Germany
We present a light-switchable azobenzene-bithiophene (Azo-BT) self-assembled monolayer (SAM) on Au(111) that operates as a reversible nanotrap for C60. Using density-functional theory and QM molecular dynamics, we quantify C60 adsorption on planar layers and diffusion on the SAM and within a fixed 12 A slit-like pore. Direct adsorption on the cis layer is about twice as favorable as on the trans layer due to stronger dispersion interactions with exposed thiophene rings, whereas the densely packed trans layer presents mainly hydrogen contacts and weaker binding. In the slit geometry, the trans (and mixed) layers provide an open pore that captures C60, while photoisomerization to cis closes the slit and prevents release. Diffusion analysis shows that specific interaction sites along the slit walls and the effective degree of confinement - arising from local potential variations within the fixed 12 A slit - govern diffusion pathways and escape barriers. External electric fields or charging of the Au/Azo-BT/C60 complex enable active expulsion, offering design principles for light- and field-responsive nanocarbon trapping interfaces. The financial support from DFG (grant number 509039598) is highly appreciated.
Keywords: azobenzene; photoresponse; self-assembled monolayer; fullerene; diffusion