Size evolution relativistic DFT-QTAIM study on the gold cluster complexes Au4-S-CnH2n-S'-Au4' (n=2-5)

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dc.contributor.authorRodríguez, Juan I.
dc.contributor.authorUribe, Emilbus A.
dc.contributor.authorBaltazar-Méndez, María I.
dc.contributor.authorAutschbach, Jochen
dc.contributor.authorCastillo-Alvarado, F.L.
dc.contributor.authorGutiérrez-González, Israel
dc.date.accessioned2019-12-17T16:21:50Z
dc.date.available2019-12-17T16:21:50Z
dc.date.issued2016-09-01
dc.description.abstractWe introduce relativistic density functional theory (DFT) calculations on the gold cluster complexes (cluster-molecule-cluster) Au4-S-CnH2n-S'-Au4' (n=2-5). The structural, electronic and relativistic (ZORA) Bader's quantum theory of atoms in molecules (QTAIM) properties of the two lowest-energy complex isomers were computed as a function of the alkanedithiol size (n). The lowest-energy isomer is a triplet spin state independently of the complex size. According to QTAIM, the Au-Au and S-Au bonds are classified as closed shell (non-covalent) type. The HOMO-LUMO gap of the cluster complexes shows a zigzag behavior typical of gold nanoclusters with respect to the size of the alkanedithiol chain (n).spa
dc.description.domainhttp://unidadinvestigacion.usta.edu.cospa
dc.format.mimetypeapplication/pdf
dc.identifier.doihttps://doi.org/10.1016/j.cplett.2016.08.038spa
dc.identifier.urihttp://hdl.handle.net/11634/20415
dc.publisher.branchCRAI-USTA Bogotáspa
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dc.rightsAtribución-NoComercial-CompartirIgual 2.5 Colombia
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/2.5/co/
dc.subject.keywordDensity Functional Theoryspa
dc.subject.keywordGold clusterspa
dc.subject.keywordSize evolutionspa
dc.titleSize evolution relativistic DFT-QTAIM study on the gold cluster complexes Au4-S-CnH2n-S'-Au4' (n=2-5)spa
dc.type.categoryGeneración de Nuevo Conocimiento: Artículos publicados en revistas especializadas - Electrónicosspa

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