Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 22, Pages 8480-8486Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp00111c
Keywords
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Funding
- Center for Re-Defining Photovoltaic Efficiency Through Molecule Scale Control, an Energy Frontier Research Center
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001085]
- U.S. DOE, Office of Science, Office of Basic Energy Sciences [W-31-109-Eng-38]
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The atomic pair distribution function (PDF) analysis of X-ray powder diffraction data has been used to study the structure of small and ultra-small CdSe nanoparticles. A method is described that uses a wurtzite and zinc-blende mixed phase model to account for stacking faults in CdSe particles. The mixed-phase model successfully describes the structure of nanoparticles larger than 2 nm yielding a stacking fault density of about 30%. However, for ultrasmall nanoparticles smaller than 2 nm, the models cannot fit the experimental PDF showing that the structure is significantly modified from that of larger particles and the bulk. The observation of a significant change in the average structure at ultra-small size is likely to explain the unusual properties of the ultrasmall particles such as their white light emitting ability.
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