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Keywords:

  • CdTe quantum dots;
  • ligand passivation;
  • time-dependent density functional theory;
  • molecular dynamics;
  • explicit solvent
Thumbnail image of graphical abstract

Molecular dynamics simulations are used to establish a correlation between the time evolution of spectral features with various structural components of a ligand-stabilized CdTe quantum dot. The localization of charge oscillations due to light absorption is investigated by O. B. Malcıoğlu et al. on page 239 before and after embedding the quantum dot in an explicit solvent environment. The image shows a snapshot from the solvated molecular dynamics trajectory. The response charge density of a quantum dot to two different frequencies of irradiation is depicted as colored glass bubbles.