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dc.contributor.authorJuarez Mosqueda, Rosalba
dc.contributor.authorKaappa, Sami
dc.contributor.authorMalola, Sami
dc.contributor.authorHäkkinen, Hannu
dc.date.accessioned2017-10-31T10:37:18Z
dc.date.available2017-11-25T22:45:12Z
dc.date.issued2017
dc.identifier.citationJuarez Mosqueda, R., Kaappa, S., Malola, S., & Häkkinen, H. (2017). Analysis of the Electronic Structure of Non-Spherical Ligand-Protected Metal Nanoclusters : The Case of a Box-Like Ag67. <i>Journal of Physical Chemistry C</i>, <i>121</i>(20), 10698-10705. <a href="https://doi.org/10.1021/acs.jpcc.6b10618" target="_blank">https://doi.org/10.1021/acs.jpcc.6b10618</a>
dc.identifier.otherCONVID_26524576
dc.identifier.otherTUTKAID_72855
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/55739
dc.description.abstractIn this work we introduce a new strategy to investigate the electronic shell structure of ligand-protected metal nanoclusters of polyhedral core shape. The central idea is to identify the symmetry of the Kohn–Sham molecular orbitals of an atomistic structure based on their projection onto the electronic states of a jellium system with a similar shape of the background charge density. Herein, we study the connection between a reduced atomistic model of the recently reported box-like [Ag67(SR)32(PR3)8]3+ nanocluster and a jellium box consisting of 32 free electrons. With this approach, we determine the symmetry of electronic states of the metal core and identify those that are involved in the lowest metal-to-metal electronic transitions. Furthermore, we define a new transition selection rule for ligand-protected metal nanoclusters with rectangular cuboid-like core. This rule differs from the one of a particle in an infinitely deep 3D potential well. The approach presented here is complementary to the angular momentum analysis of “superatom orbitals” of spherical or near spherical metal nanoclusters and opens the door to understand and predict the electronic properties and stability of several existent and new ligand-protected metal nanoclusters with nonspherical cores.
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.relation.ispartofseriesJournal of Physical Chemistry C
dc.subject.otherelectronic shell structures
dc.subject.otherligand-protected metal nanoclusters
dc.subject.othernanoclusters
dc.titleAnalysis of the Electronic Structure of Non-Spherical Ligand-Protected Metal Nanoclusters : The Case of a Box-Like Ag67
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201710244058
dc.contributor.laitosFysiikan laitosfi
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Physicsen
dc.contributor.laitosDepartment of Chemistryen
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.date.updated2017-10-24T12:15:13Z
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.format.pagerange10698-10705
dc.relation.issn1932-7447
dc.relation.numberinseries20
dc.relation.volume121
dc.type.versionacceptedVersion
dc.rights.copyright© 2016 American Chemical Society. This is a final draft version of an article whose final and definitive form has been published by ACS. Published in this repository with the kind permission of the publisher.
dc.rights.accesslevelopenAccessfi
dc.relation.doi10.1021/acs.jpcc.6b10618
dc.type.okmA1


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