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Title: Štěpán Marek: DFT Based Conductance of Ferrocene
Number: 51/21
Status: Closing date exceeded
Begin: Thursday, 21.10. 2021, 13:00
Tutor: Karel Carva
Location: Lecture room - seminar room KFKL, MFF UK

Thursday 21 October 2021 at 13:00

Lecture room - seminar room KFKL, MFF UK

Mgr. Štěpán Marek

Department of Condensed Matter Physics, Faculty of Mathematics and Physics, Charles University,
Ke Karlovu 5, 121 16 Prague 2, Czech republic

DFT Based Conductance of Ferrocene

The conductance of molecular junctions is numerically challenging problem combining physics of macroscopic electrodes/reservoirs and microscopic molecules. Recent experimental advances help guide the theoretical calculations and provide a good testing case for the numerical methods. Perhaps the most widely used approach to numerical electronic structure calculations is the density functional theory (DFT). This method is used to calculate ground state electronic structure of several electrode-plus-ferrocene molecule geometries. The results are then refined in conductance calculations, and by thermal averaging of the conductance in different geometries, predictions on the thermal dependence of the conductance of the junction are made, which qualitatively agree with the experiment.