Size effects in charge migration in alkyne chains

• DOI: 10.1007/s00214-019-2497-z
• Publication Date: 2019-08-30T02:02:56Z
• Authors: Victor Despré; Alexander I. Kuleff
• Keywords: 01.03. Fizikai tudományok; 0103 physical sciences; 01 natural sciences; [PHYS] Physics [physics]

The charge migration dynamics initiated by an outer-valence ionization of alkyne chains containing between 4 and 12 carbon atoms is studied using ab initio methods only. It is shown that the removal of a $$\hbox {HOMO}$$ –1 electron from each of the molecules in the series leads to the population of the same structure of a main state and correlation satellites in their ionization spectra. The resulting pure electron dynamics manifest as an ultrafast charge migration oscillations between the center of the molecule and its extremities. The charge migration follows the same pattern in all studied cases with a slight monotonic increase of the time scale with the system size. This shows that the correlation-driven charge migration can exhibit scaling properties and constitutes a proof of concept for the possibility of molecular design for charge migration. As alkynes are used as molecular wires, it is argued that the present results may open the door for ultrafast molecular electronics.