Dynamic Effect of Solvation on the Optical Properties of a CdTe Nanocrystal

Changes in the optical response of a CdTe quantum dot (QD) due to dynamic and surface effects are investigated using ab initio methods. The model successfully captures experimentally reported non‐linear trends in the optical spectra. The combination of ab initio molecular dynamics, time‐dependent DFT, and optical spectroscopy provides a very effective method to investigate various dynamic effects on very small QDs, and to explore generalizable trends for similar structures.