ABSTRACT The nucleation of silver nanoparticles from irradiated silver citrate solutions is investigated through a combined theoretical and experimental approach. We employ ab initio molecular dynamics to analyze the initial photoreaction stages, extending these simulations to the excited state via the restricted open‐shell Kohn–Sham (ROKS) method to gain insights into the reactions driving nanoparticle formation. For modeling subsequent nucleation processes, we utilize the reactive force field ReaxFF, facilitating simulations of larger‐scale systems and enabling us to approach nanoparticle size scales. These theoretical findings are validated against transmission electron microscopy (TEM) data, ensuring accurate reflection of real‐world behavior. This integrated approach builds a multiscale picture of the ultrafast mechanisms in nanoparticle nucleation.
Büchel et al. (Mon,) studied this question.