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dc.contributor.authorVoznyy, Oleksandr
dc.contributor.authorMokkath, Junais Habeeb
dc.contributor.authorJain, Ankit
dc.contributor.authorSargent, Edward H.
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2016-11-03T08:31:36Z
dc.date.available2016-11-03T08:31:36Z
dc.date.issued2016-04-28
dc.identifier.citationVoznyy O, Mokkath JH, Jain A, Sargent EH, Schwingenschlögl U (2016) Computational Study of Magic-Size CdSe Clusters with Complementary Passivation by Carboxylic and Amine Ligands. The Journal of Physical Chemistry C 120: 10015–10019. Available: http://dx.doi.org/10.1021/acs.jpcc.5b10908.
dc.identifier.issn1932-7447
dc.identifier.issn1932-7455
dc.identifier.doi10.1021/acs.jpcc.5b10908
dc.identifier.urihttp://hdl.handle.net/10754/621534
dc.description.abstractThe electronic and optical properties of tetrahedral CdSe magic clusters (average diameter.5 nm) protected by carboxyl and amine ligands, which correspond to previously reported experimental structures, are studied using density functional theory. We find extreme ligand packing densities, capping every single dangling bond of the inorganic core, strong dependence of the Z-type metal carboxylate binding on the amount of excess amine, and potential for improved photoluminescence upon replacing phenyl ligands with alkanes. The computed absorption spectra of the Cd35Se20 cluster agree well with experiments, resolving the 0.2 eV splitting of the first exciton peak due to spin-orbit coupling. We discuss the origin of the significant broadening of the optical spectra as due to phonons and structural variations in the ligand configurations and inorganic core apexes. © 2016 American Chemical Society.
dc.description.sponsorshipWe thank Jonathan Owen and Alex Beecher for fruitful discussions. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST), Award KUS-11-009-21, the Ontario Research Fund - Research Excellence Program, and the Natural Sciences and Engineering Research Council (NSERC) of Canada. Computational resources provided by KAUST IT and the SciNet HPC Consortium are gratefully acknowledged. SciNet is funded by the Canada Foundation for Innovation under the auspices of Compute Canada, the Government of Ontario, the Ontario Research Fund - Research Excellence Program, and the University of Toronto.
dc.publisherAmerican Chemical Society (ACS)
dc.titleComputational Study of Magic-Size CdSe Clusters with Complementary Passivation by Carboxylic and Amine Ligands
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalThe Journal of Physical Chemistry C
dc.contributor.institutionDepartment of Electrical and Computer Engineering, University of Toronto, 10 King's College Road, Toronto, Ontario, Canada
kaust.personMokkath, Junais Habeeb
kaust.personSchwingenschlögl, Udo
kaust.grant.numberKUS-11-009-21
kaust.acknowledged.supportUnitInformation Technology
dc.date.published-online2016-04-28
dc.date.published-print2016-05-12


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