Supporting information for: “Influence of Glass Composition on the Luminescence Mechanisms of CdSe Quantum-Dot-Doped Glasses”, W. Li, X. Zhao, C. Liu and F.-X. Coudert, J. Phys. Chem. C, 2021, 125 (34), 18916–18926, DOI: 10.1021/jacs.9b12073

Paper history

This paper was first posted as a preprint on chemRxiv.

Input files

• DL_POLY input files for classical molecular dynamics are found in the DL_POLY/ folder: DL_POLY/CONTROL contains the main simulation parameters, DL_POLY/CONFIG is the initial configuration, DL_POLY/FIELD is the file describing parameters for interatomic potentials.
• cp2k-aimd.inp: Input file for ab initio molecular dynamics (AIMD) simulations using the CP2K code.
• cp2k-electronic-structure.inp: Input file for electronic structure calculations using the CP2K code.

Structures

• structures/: Structures extracted from the ab initio molecular dynamics runs, at intervals of 200 fs, and used for electronic structure calculations. For each system composition there is a specific folder, with 50 structures inside in XYZ format.