On the size-dependent behavior of nanocrystal-ligand bonds

Article Abstract:

Atomistic semiempirical quantum mechanical calculations were performed on the interaction between CdSe and CdSe/CdS core/shell nanocrystals and MPOH. Results suggest that the experimentally observed changes in binding energy are due to the distribution of surface facets on the nanocrystals and not related to band gap.

Science & research, All Other Basic Organic Chemical Manufacturing, Industrial Organic Chemicals, Propanols, Research, Nanotechnology, Binding energy

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First-principles modeling of unpassivated and surfactant-passivated bulk facets of wurtzite CdSe: A model system for studying the anisotropic growth of CdSe nanocrystals

Article Abstract:

Equilibrium geometries, surface energies, and surfactant binding energies are calculated for selected bulk facets of wurtzite CdSe with a fist-principle approach. Passivation of the surface Cd atoms with alkyl phosphonic acids or amines lowers the surface energy of all facets, expect for the polar 0001 facet.

Selenium Compounds, Chemical equilibrium, Amines, Alkyl groups

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