Depth dependence of vacancy formation energy at (100), (110), and (111) Al surfaces: A first-principles study

Vacancy defects are known to play an important role in the structural and chemical properties of metallic and semiconductor nanoparticles. Here, we investigate the likelihood of vacancy formation at the surface, in the subsurfaces, and in the interior of a model system of Al nanocrystals. The depth dependence of the vacancy formation energy (VFE...

Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands

Cation exchange is a powerful tool for the synthesis of nanostructures such as core–shell nanocrystals, however, the underlying mechanism is poorly understood. Interactions of cations with ligands and solvent molecules are systematically ignored in simulations. Here, we introduce the concept of pseudoligands to incorporate cation-ligand-solvent...