2D-3D Transition for Cationic and Anionic Gold Clusters: A Kinetic Energy Density Functional Study.
We present a density functional theory study of the energetics of isolated A (n = 5-10) and Au (n = 8-13) gold clusters. We compare our results to both theoretical and experimental values from the literature and find the use of meta-generalized gradient approximation (MGGA) functionals, in particula...
| Publicado en: | Journal of the American Chemical Society Vol. 131; no. 30; pp. 10605 - 10610 |
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| Autores principales: | , , |
| Formato: | Artículo |
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American Chemical Society
8/5/2009
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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=43925604&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 43925604 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: 8/5/2009 vid: 131 iid: 30 pid: 997 pub: American Chemical Society artinfo: ui: 43925604 10.1021/ja903069x ppf: 10605 ppct: 5 formats: tig: atl: 2D-3D Transition for Cationic and Anionic Gold Clusters: A Kinetic Energy Density Functional Study. aug: au: Ferrighi, Lara Hammer, Bjørk Madsen, Georg K. H. affil: Interdisciplinary Nanoscience Center (iNANO) and Department of Physics and Astronomy, Aarhus University, DK-8000 Aarhus C, Denmark su: Cations Anions Complex ions Stopping power (Nuclear physics) Density functionals Functionals Gold sug: subj: Cations Anions Complex ions Stopping power (Nuclear physics) Density functionals Functionals Gold ab: We present a density functional theory study of the energetics of isolated A (n = 5-10) and Au (n = 8-13) gold clusters. We compare our results to both theoretical and experimental values from the literature and find the use of meta-generalized gradient approximation (MGGA) functionals, in particular the M06-L functional, to be of importance in order to match experiment. The M06-L values suggest crossovers between 2D and 3D structures at n = 8 and 12 for cationic and anionic clusters, respectively. We suggest that the MGGA's stronger tendency toward 3D structures arises from their smaller gradient enhancement. Moreover, we show how MGGAs, in contrast to generalize gradient approximations with smaller gradient enhancements, avoid overestimating the bond energies by combining the information contained in the reduced gradient and the kinetic energy. This allows MGGAs to treat differently the exchange enhancement in the decaying density and bonding regions. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2009 holdings: @attributes: islocal: N |
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