Proceedings of nanoGe September Meeting 2015 (NFM15)
Publication date: 8th June 2015
A thorough understanding of the surface processes and optoelectronic properties of semiconductor nanocrystals requires a detailed knowledge of the electronic and geometrical structures and of the ligand-crystal interactions at the atomistic level. In this work we have developed a general approach for parametrising classical force fields from ab-initio molecular dynamics calculations, applicable to the different types of nanocrystals and ligands. Using this method, a simpler model is used to simulate long spatial and time scales, maintaining accurate descriptions of the physical and chemical properties of interest. We present molecular dynamics simulations applied to the investigation of real-size (diameter of about 3.5 nm) CdSe and PbS nanocrystals under realistic experimental conditions in the presence of oleate anchoring groups and explicit solvent (dichloromethane). Results provide a new insight on the complex dynamics of the ligands on the crystal surface, as well as on their influence on crystal stability and on the creation of trap states.
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