Structure and reactivity of the (1)Au6Pt clusters

Vista sencilla de ítem
dc.citation.journalTitleJournal Of Physical Chemistry A
dc.contributor.authorDavid, Jorge
dc.contributor.authorGuerra, Doris
dc.contributor.authorHadad, C. Z.
dc.contributor.authorRestrepo, Albeiro
dc.contributor.departmentUniversidad EAFIT. Departamento de Ciencias Básicas
dc.contributor.researchgroupElectromagnetismo Aplicado (Gema)spa
dc.date.accessioned2021-03-23T21:39:00Z
dc.date.available2021-03-23T21:39:00Z
dc.date.issued2010-10-07
dc.description.abstractIn this paper we report the geometries, properties, and reactivity descriptors of 12 structural isomers located on the MP2/SDDALL potential energy surface of the (1)Au(6)Pt binary clusters. A nonplanar, D(3d) symmetry, cyclohexane chairlike structure is predicted to be the global minimum. Binding energies per atom in the range approximately 44-51 kcal/mol account for very stable clusters. The relative stability of the clusters is directly related to all global and local reactivity descriptors. All structures are predicted to have large electron affinities. The chemical environment of the Pt atom on the structures plays a central role in the resulting relative stabilities and global and local reactivities. Our results show that more peripheral Pt atoms are more likely to be involved in electron-accepting processes.eng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=1408
dc.identifier.doi10.1021/jp106544w
dc.identifier.issn10895639spa
dc.identifier.issn15205215spa
dc.identifier.otherWOS;000282210000028
dc.identifier.otherPUBMED;20831250
dc.identifier.otherSCOPUS;2-s2.0-77957292371
dc.identifier.urihttp://hdl.handle.net/10784/27126
dc.language.isoengeng
dc.publisherAMER CHEMICAL SOC
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-77957292371&doi=10.1021%2fjp106544w&partnerID=40&md5=487e8dd31fb664a26149580c632aea57
dc.rightshttps://v2.sherpa.ac.uk/id/publication/issn/1089-5639
dc.sourceJournal Of Physical Chemistry A
dc.subject.keywordBinary clusterseng
dc.subject.keywordChemical environmenteng
dc.subject.keywordElectron-accepting processeng
dc.subject.keywordGlobal and local reactivity descriptorseng
dc.subject.keywordGlobal minimaeng
dc.subject.keywordPt atomseng
dc.subject.keywordPt clusterseng
dc.subject.keywordReactivity descriptorseng
dc.subject.keywordRelative stabilitieseng
dc.subject.keywordStable clusterseng
dc.subject.keywordStructural isomerseng
dc.subject.keywordAtomseng
dc.subject.keywordBinding energyeng
dc.subject.keywordIsomerseng
dc.subject.keywordPlatinumeng
dc.subject.keywordPotential energyeng
dc.subject.keywordQuantum chemistryeng
dc.subject.keywordPlatinum compoundseng
dc.titleStructure and reactivity of the (1)Au6Pt clusterseng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículospa

Archivos

Colecciones

Artículos (Gema)