Molecular imaging with X-ray free electron lasers: dream or reality?

TL;DR

This paper critically examines the feasibility of molecular imaging with X-ray free electron lasers, highlighting that ultrashort pulses of half a femtosecond are necessary due to radiation damage and electronic reshaping effects.

Contribution

The study introduces an ab-initio computational approach to assess the limitations of XFEL-based single molecule imaging, emphasizing the need for ultrashort pulses to overcome damage.

Findings

Accurate imaging requires pulses of half a femtosecond.

Radiation damage and Coulomb explosion limit imaging quality.

Multi-soliton clusters reshape electronic density at femtosecond scale.

Abstract

X-ray Free Electron Lasers (XFEL) are revolutionary photons sources, whose ultrashort, brilliant pulses are expected to allow single molecule diffraction experiments providing structural information on the atomic length scale. This ultimate goal, however, is currently hampered by several challenging questions basically concerning sample damage, Coulomb explosion and the role of nonlinearity. By employing an original \emph{ab-initio} approach, as well as exceptional resources of parallel computing, we address these issues showing that accurate XFEL-based single molecule imaging will be only possible with ultrashort pulses of half of femtosecond, due to significant radiation damage and the formation of preferred multi-soliton clusters which reshape the overall electronic density of the molecular system at the femtosecond scale.