Capping Ligands as 'Atomic Orbitals' in Superlattice Self-Assembly Waltmann, Curt
dc.contributor.department Physics and Astronomy 2024-04-19T15:42:20Z 2024-04-19T15:42:20Z 2018-05
dc.description.abstract I present a detailed analysis of the interaction between two nanocrystals capped with ligands consisting of hydrocarbon chains by united atom molecular dynamics simulations. This work builds on previous work, which showed that the bonding of two nanocrystals is characterized by ligand textures in the form of vortices and that these results are generalized to nanocrystals of different types (differing core and ligand sizes) where the structure of the vortices depends on the softness asymmetry. In this work larger nanocrystal cores and unsaturated hydrocarbon chains are considered. Again, I provide rigorous calculations for the binding free energy, show that these energies are independent of the chemical composition of the cores, and derive analytical formulas for the equilibrium separation. In this case, unsaturated hydrocarbon chains provide extra rigidity to the chain lowering the strength of the interaction and increasing the equilibrium separation distance. Effects of larger cores, which make the cuboctahedron cores less spherical and have a lower curvature are also discussed. Overall, the results continue to support the Orbifold topological model.
dc.subject.disciplines DegreeDisciplines::Engineering::Materials Science and Engineering
dc.title Capping Ligands as 'Atomic Orbitals' in Superlattice Self-Assembly
dc.type Presentation
dspace.entity.type Publication
relation.isOrgUnitOfPublication 4a05cd4d-8749-4cff-96b1-32eca381d930
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