Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions

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

doi:10.1021/nn3000466

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 journal › Article › peer-review

227 Scopus citations

Abstract

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 language	English (US)
Pages (from-to)	2118-2127
Number of pages	10
Journal	ACS Nano
Volume	6
Issue number	3
DOIs	https://doi.org/10.1021/nn3000466
State	Published - Feb 29 2012
Externally published	Yes

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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@article{b266501695ef44debac15af9d31d5bd7,

title = "Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions",

abstract = "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. {\textcopyright} 2012 American Chemical Society.",

author = "Bealing, {Clive R.} and Baumgardner, {William J.} and Choi, {Joshua J.} and Tobias Hanrath and Hennig, {Richard G.}",

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.",

year = "2012",

month = feb,

day = "29",

doi = "10.1021/nn3000466",

language = "English (US)",

volume = "6",

pages = "2118--2127",

journal = "ACS Nano",

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AU - Bealing, Clive R.

AU - Baumgardner, William J.

AU - Choi, Joshua J.

AU - Hanrath, Tobias

AU - Hennig, Richard G.

N1 - 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.

PY - 2012/2/29

Y1 - 2012/2/29

N2 - 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.

AB - 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.

UR - http://hdl.handle.net/10754/599382

UR - https://pubs.acs.org/doi/10.1021/nn3000466

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U2 - 10.1021/nn3000466

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C2 - 22329695

SN - 1936-0851

VL - 6

SP - 2118

EP - 2127

JO - ACS Nano

JF - ACS Nano

IS - 3

ER -

Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions

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