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dc.contributor.authorMalola, Sami
dc.contributor.authorKaappa, Sami
dc.contributor.authorHäkkinen, Hannu
dc.date.accessioned2019-09-04T10:12:02Z
dc.date.available2019-09-04T10:12:02Z
dc.date.issued2019
dc.identifier.citationMalola, S., Kaappa, S., & Häkkinen, H. (2019). The Role of Nanocrystal Symmetry in the Crossover Region from Molecular to Metallic Gold Nanoparticles. <i>Journal of Physical Chemistry C</i>, <i>123</i>(33), 20655-20663. <a href="https://doi.org/10.1021/acs.jpcc.9b05863" target="_blank">https://doi.org/10.1021/acs.jpcc.9b05863</a>
dc.identifier.otherCONVID_32196729
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/65418
dc.description.abstractThere is a wide-spread interest to design ambient-stable gold nanoparticles with tailored physico-chemical properties for applications in several areas such as plasmonics, nanomedicine, catalysis, biological imaging, sensing, and nanoelectronics. It has been known for a long time that optical response of gold nanoparticles changes drastically in a cross-over region from 150 to 250 gold atoms, from a “molecule-like” to “metallic” behavior, but insufficient knowledge of atomic structures has precluded detailed computational studies on the underlying mechanisms. Here, we analyze the electronic structure and optical and chiroptical properties of recently reported gold nanoparticles of 144, 146, and 246 gold atoms, that are made by wet-chemistry methods and whose structures have been resolved to atomic precision. We demonstrate computationally how re-grouping of the quantum states of valence electrons can affect drastically the optical properties of nanoparticles in the crossover-size region, by either generating a multi-band “molecule-like” or a monotonous “plasmon-like” or “metallic” optical absorption. The lower the symmetry of the gold core, the more “metallic” is the nanoparticle. The underlying mechanism arises from symmetry-sensitive distribution of the electronic levels of the nanoparticle close to Fermi energy.en
dc.format.mimetypeapplication/pdf
dc.languageeng
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.relation.ispartofseriesJournal of Physical Chemistry C
dc.rightsIn Copyright
dc.subject.othernanoparticles
dc.titleThe Role of Nanocrystal Symmetry in the Crossover Region from Molecular to Metallic Gold Nanoparticles
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201909044021
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosFysiikan laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.laitosDepartment of Physicsen
dc.contributor.oppiaineFysikaalinen kemiafi
dc.contributor.oppiaineNanoscience Centerfi
dc.contributor.oppiainePhysical Chemistryen
dc.contributor.oppiaineNanoscience Centeren
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.description.reviewstatuspeerReviewed
dc.format.pagerange20655-20663
dc.relation.issn1932-7447
dc.relation.numberinseries33
dc.relation.volume123
dc.type.versionacceptedVersion
dc.rights.copyright© 2019 American Chemical Society.
dc.rights.accesslevelopenAccessfi
dc.relation.grantnumber294217
dc.subject.ysonanohiukkaset
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p23451
dc.rights.urlhttp://rightsstatements.org/page/InC/1.0/?language=en
dc.relation.doi10.1021/acs.jpcc.9b05863
dc.relation.funderSuomen Akatemiafi
dc.relation.funderAcademy of Finlanden
jyx.fundingprogramAkatemiaprofessorin tutkimuskulut, SAfi
jyx.fundingprogramResearch costs of Academy Professor, AoFen
jyx.fundinginformationThis work was supported by the Academy of Finland (grant 294217 and H.H.’s Academy Professorship). S.K. thanks the Väisälä Foundation for a PhD study grant. Computations were made at the CSC supercomputer center in Espoo (Finland) and at the Barcelona supercomputing center (Spain) as part of the PRACE project NANOMETALS. We thank Z. Wu, I. Garzon, X. LopezLozano, H.C. Weissker, A. Fortunelli, S. Vergara, R. L. Whetten, M. Azubel, and R. D. Kornberg for numerous discussions on the structure and properties of the Au144(SR)60, Au146(SR)57 and Au144(SR)40 nanoparticles.


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