Non-adiabatic molecular dynamics in molecular structures

DIPC Seminars

Vladimir Zobac, Institute of Physics, Czech Academy of Sciences, Prague Czech technical university in Prague
Donostia International Physics Center
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Non-adiabatic molecular dynamics in molecular structures Molecular dynamics simulations based on density functional theory are a powerful research tool in nanoscience. In this talk I will briefly present an implementation of non-adiabatic molecular dynamics with electronic transitions employing the “fewest switches surface hopping“ algorithm into the density functional theory based FIREBALL package which uses local orbital basis set. Application of this method on photo-induced cycloreversion ring opening reaction of diarylethene derivative molecules, both free standing and embedded between gold electrodes will cover central part of the talk. Typically, the free-standing molecules exhibit large quantum yields to open and close; however the process is quenched for the molecules embedded between electrodes. Our simulations reveal the importance of the diarylethene side chemical groups, which explain the efficiency of the quenching process. Namely, delocalization of the lowest unoccupied molecular orbital state contributes to electronic coupling between the molecule and electrodes, suppressing or enhancing the reaction process. In the second part of the talk I will present recent results of nonadiabatic molecular dynamics simulations of the rotation of molecular motor simulated in gas phase which were simulated also by above mentioned method.