Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions

Clive R. Bealing, William J. Baumgardner, Joshua J. Choi, Tobias Hanrath, Richard G. Hennig

Research output: Contribution to journalArticlepeer-review

223 Scopus citations


Density functional calculations for the binding energy of oleic acid-based ligands on Pb-rich {100} and {111} facets of PbSe nanocrystals determine the surface energies as a function of ligand coverage. Oleic acid is expected to bind to the nanocrystal surface in the form of lead oleate. The Wulff construction predicts the thermodynamic equilibrium shape of the PbSe nanocrystals. The equilibrium shape is a function of the ligand surface coverage, which can be controlled by changing the concentration of oleic acid during synthesis. The different binding energy of the ligand on the {100} and {111} facets results in different equilibrium ligand coverages on the facets, and a transition in the equilibrium shape from octahedral to cubic is predicted when increasing the ligand concentration during synthesis. © 2012 American Chemical Society.
Original languageEnglish (US)
Pages (from-to)2118-2127
Number of pages10
JournalACS Nano
Issue number3
StatePublished - Feb 29 2012
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledged KAUST grant number(s): KUS-C1-018-02
Acknowledgements: This work was supported in part by Award No. KUS-C1-018-02, made by King Abdullah University of Science and Technology (KAUST). This research used computational resources of the Computation Center for Nanotechnology Innovation at Rensselaer Polytechnic Institute and was supported in part by the National Science Foundation through TeraGrid computational resources provided by the National Center for Supercomputing Applications, the Texas Advanced Computing Center, and the Louisiana Optical Network Initiative under Grant No. DMR050036
This publication acknowledges KAUST support, but has no KAUST affiliated authors.


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