Structures of [Ag(SR)] and [Ag(DMSA)].
We have developed a new genetic algorithm approach to search for the global lowest-energy structures of ligand-protected metal clusters. In combination with density functional theory, our genetic algorithm simulations show that the ground state of [Ag(DMSA)]¯ has eight instead of four Ag-S bonds and...
| Publicado en: | Journal of the American Chemical Society Vol. 132; no. 21; pp. 7355 - 7361 |
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| Autores principales: | , , |
| Formato: | Artículo |
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American Chemical Society
6/2/2010
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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=51251150&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 51251150 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: 6/2/2010 vid: 132 iid: 21 pid: 997 pub: American Chemical Society artinfo: ui: 51251150 10.1021/ja9108374 ppf: 7355 ppct: 6 formats: tig: atl: Structures of [Ag(SR)] and [Ag(DMSA)]. aug: au: Hongjun Xiang Su-Hual Wei Xingao Gong affil: Key Laboratory of Computational Physical Sciences (Ministry of Education) and Department of Physics, Fudan University, Shanghai 200433, P. R. China National Renewable Energy Laboratory, Golden, Colorado 80401 su: Genetic algorithms Ligands (Chemistry) Metal clusters Density functionals Simulation methods & models Silver Chemical bonds X-ray diffraction sug: subj: Genetic algorithms Ligands (Chemistry) Metal clusters Density functionals Simulation methods & models Silver Chemical bonds X-ray diffraction ab: We have developed a new genetic algorithm approach to search for the global lowest-energy structures of ligand-protected metal clusters. In combination with density functional theory, our genetic algorithm simulations show that the ground state of [Ag(DMSA)]¯ has eight instead of four Ag-S bonds and has a much lower energy than the structure based on the [Ag(SR)] cluster with a quasi-twodimensional Ag core. The simulated X-ray diffraction pattern of the [Ag(DMSA)]¯ cluster is in good agreement with the experimental result. Our calculations for the [Ag(SR)]¯ and [Ag(DMSA)]¯ clusters reveal for the first time that -RS-Ag-RScan be a stable motif in thiolate-protected Ag clusters. In addition, the lowest-energy structures of [AgS]¯, [AgS]¯, and [AgS]¯ are predicted. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2010 holdings: @attributes: islocal: N |
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