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dc.contributor.authorBealing, Clive R.
dc.contributor.authorBaumgardner, William J.
dc.contributor.authorChoi, Joshua J.
dc.contributor.authorHanrath, Tobias
dc.contributor.authorHennig, Richard G.
dc.date.accessioned2016-02-28T05:50:02Z
dc.date.available2016-02-28T05:50:02Z
dc.date.issued2012-02-29
dc.identifier.citationBealing CR, Baumgardner WJ, Choi JJ, Hanrath T, Hennig RG (2012) Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions. ACS Nano 6: 2118–2127. Available: http://dx.doi.org/10.1021/nn3000466.
dc.identifier.issn1936-0851
dc.identifier.issn1936-086X
dc.identifier.pmid22329695
dc.identifier.doi10.1021/nn3000466
dc.identifier.urihttp://hdl.handle.net/10754/599382
dc.description.abstractDensity 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.
dc.description.sponsorshipThis 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
dc.publisherAmerican Chemical Society (ACS)
dc.subjectdensity functional theory
dc.subjectnanocrystal shape
dc.subjectoleic acid
dc.subjectPbSe
dc.subjectWulff construction
dc.titlePredicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions
dc.typeArticle
dc.identifier.journalACS Nano
dc.contributor.institutionCornell University, Ithaca, United States
kaust.grant.numberKUS-C1-018-02
dc.date.published-online2012-02-29
dc.date.published-print2012-03-27


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