Imaging atom-clusters by hard x-ray free electron lasers

TL;DR

This paper demonstrates improved molecular dynamics simulations of atom-clusters exposed to hard x-ray free electron laser pulses, leading to successful atomic structure reconstruction and providing guidelines for future single-molecule imaging experiments.

Contribution

It introduces comprehensive quantum-inclusive simulations of Coulomb explosion and achieves atomic structure reconstruction using Fienup's algorithm, advancing single-molecule imaging techniques.

Findings

Successful reconstruction of atomic structures from simulated scattering patterns

Improved modeling including all relevant quantum processes

Guidelines for future single-molecule imaging experiments

Abstract

The ingenious idea of single molecule imaging by hard x-ray Free Electron Laser (X-FEL) pulses was recently proposed by Neutze et al. [Nature,406,752(2000)]. However, in their numerical modelling of the Coulomb explosion several interactions were neglected and no reconstruction of the atomic structure was given. In this work we carried out improved molecular dynamics calculations including all quantum processes which affect the explosion. Based on this time evolution we generated composite elastic scattering patterns, and by using Fienup's algorithm successfully reconstructed the original atomic structure. The critical evaluation of these results gives guidelines and sets important conditions for future experiments aiming single molecule structure solution.