Theoretical Characterization of Cyclic Thiolated Gold Clusters.
The density functional theory is used to explore structural, energetic, vibrational, and optical properties of thiolated gold clusters (MeSAu) with x = 2-12. Clusters up to (MeSAu) adopt Au—S ring conformations, and crownilke structures are formed for larger sizes. The clusters are essentially polym...
| Publicado en: | Journal of the American Chemical Society Vol. 128; no. 31; pp. 10268 - 10276 |
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| Autores principales: | , , |
| Formato: | Artículo |
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American Chemical Society
8/9/2006
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=22070608&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 22070608 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 8/9/2006 vid: 128 iid: 31 pid: 997 pub: American Chemical Society artinfo: ui: 22070608 10.1021/ja062584w ppf: 10268 ppct: 8 formats: tig: atl: Theoretical Characterization of Cyclic Thiolated Gold Clusters. aug: au: Grönbeck, Henrik Walter, Michael Hàkkinen, Hannu affil: Department of Applied Physics and Competence Centre for Catalysis, Chalmers University of Technology, SE-412 96 Göteborg, Sweden. Nanoscience Center and Department of Physics FI-40014 University of Jyväskylä, Finland. su: Density functionals Microclusters Ligands (Chemistry) Tetramers (Oligomers) Benzene Ligand binding (Biochemistry) sug: subj: Density functionals Microclusters Ligands (Chemistry) Tetramers (Oligomers) Benzene Ligand binding (Biochemistry) ab: The density functional theory is used to explore structural, energetic, vibrational, and optical properties of thiolated gold clusters (MeSAu) with x = 2-12. Clusters up to (MeSAu) adopt Au—S ring conformations, and crownilke structures are formed for larger sizes. The clusters are essentially polymeric and show convergence in structural and energetic properties at (MeSAu). The nature of the Au–S bond is polar covalent with a degree of cyclic electron delocalization. Vibrational analysis reveals characteristic Au–S stretch vibrations at ∼300 cm. Effects of ligand substitution are studied in the case of the tetramer by comparing the results for methyithiolate with hexylthiolate, benzenethiolate, and glutathionate (GS). The choice of ligand has clear effects on electronic properties. For example, the optical gap is ∼1.5 eV lower for (GSAu) than for (MeSAu). pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2006 holdings: @attributes: islocal: N |
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