SKM 2023 – wissenschaftliches Programm

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BP: Fachverband Biologische Physik

BP 11: Poster Session I

BP 11.53: Poster

Dienstag, 28. März 2023, 12:30–15:30, P1

Can iron-phthalocyanines, Fe-Pc, on CrI3 imitate active site of hemoglobin? — •Cihan Bacaksiz and Maria Fyta — Computational Biotechnology, RWTH Aachen University, Aachen, Germany

The metallo-phthalocyanines (M-Pc) molecules are studied for their chemical, magnetic, and optoelectronic properties. They can function in a wide range of applications, such as gas sensors, field effect transistors, organiclight-emitting diodes, and data storage devices. More specifically, the core of iron-phthalocyanines (Fe-Pc) resembles structurally the active site of hemoglobin (heme), which is responsible of holding the oxygen and carbon dioxide. Motivated by this potential, we have studied the oxygen-capture and -release properties of Fe-Pc on top of magnetic monolayer CrI3 using first-principle simulations. The interplay between the magnetic properties of Fe-Pc on CrI3 and its chemical activity are investigated. It is found that the surface effects on the molecule accompanied with the magnetic interactions between Fe and Cr atoms can be used to manipulate - even control - the oxygen capture-release properties of Fe-Pc.