First-principles simulations for excitation of currents in linear carbon chains under femtosecond laser pulse irradiation

•Excited currents is reversible when laser intensity was relatively weak.•A laser pulse with a wavelength of 200 nm can induce the transient break of pi bonds in linear carbon chains.•The excited current oscillate to form plasma-like resonance under laser field driving.•In the carbon chains with odd numbers, the uniform distribution of pi bonds created a “path” for electrons.

We discuss the response of linear carbon chains to a femtosecond laser pulse. The influence of the chain structure on the excited currents was taken into account. The simulation results showed that excited currents were reversible when laser intensity was relatively weak. An unexpected decrease of current amplitude was found for a laser pulse with a wavelength of 200 nm, which may indicate the transient break of pi bonds in linear carbon chains. For chains with more than 10 atoms, the excited current oscillated with increasing amplitude during simulation time, which was due to the formation of plasma-like resonance.