Abstract
Classical molecular dynamics (MD) simulations on realistic colloidal quantum dot (QD) systems are often hampered by missing force field (FF) parameters for an accurate description of the QD-ligand interface. However, such calculations are of major interest, specifically for studying the surface chemistry of colloidal nanocrystals. In this work, we have utilized a previously published stochastic optimization algorithm to obtain FF parameters for InP and InAs QDs capped by Cl, amine, carboxylate, and thiolate ligands. Our FF parameters are interfaced with well-established FFs for organic molecules, allowing for the simulation of InP and InAs QDs with a broad range of organic ligands in explicit apolar solvents. The quality of our FF parameters was assessed by comparing properties of the classical MD simulations with ab initio MD simulations and experimental and theoretical values from the literature.
| Original language | English |
|---|---|
| Pages (from-to) | 3427-3436 |
| Number of pages | 10 |
| Journal | Journal of Physical Chemistry A |
| Volume | 127 |
| Issue number | 15 |
| Early online date | 11 Apr 2023 |
| DOIs | |
| Publication status | Published - 20 Apr 2023 |
Bibliographical note
Funding Information:I.I. would like to thank the Netherlands Organization of Scientific Research (NWO) for providing financial support within the Innovational Research Incentive (Vidi) Scheme through the grant 723.013.002. Part of the computational work was carried out on the Dutch national e-infrastructure with the support of SURF Cooperative. K.C.D. acknowledges the FWO-Vlaanderen for a Ph.D. Fellowship. Z.H. acknowledges Ghent University (BOF-GOA 01901) for research funding.
Publisher Copyright:
© 2023 American Chemical Society.