Thermodynamic stability and structures of nanocrystal superlattices

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2021-08
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Zha, Xun
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Travesset, Alex
Evans, James
Orth, Peter
Panthani, Matthew
Tuchin, Kirill
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Altmetrics
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Physics and Astronomy
Abstract
The thermodynamic stability and the structures for single-component and binary nanocrystal superlattices (NCSLs) are studied, and verified against models (optimal packing model (OPM), orbifold topological model (OTM)) and experiments. NVT simulations are performed for NCSLs, their free energies are computed with thermodynamic integration. Gold nanocrystals (NCs) of various sizes in the range 1-5 nm are grafted with hydrocarbon ligands, their maximum grafting density is obtained through simulations. These fully packed NCs are used for binary NCSL simulations, where NCs of different sizes are needed to generate different binary lattices. The existences of vortices, splayed deformation of the ligand shell, are demonstrated. The thesis provides a quantification of many body effects in NCSLs and a complete verification of the OTM.
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