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Beilstein journal of nanotechnology, 2017-10, Vol.8 (1), p.2221-2229
2017

Details

Autor(en) / Beteiligte
Titel
Au55, a stable glassy cluster: results of ab initio calculations
Ist Teil von
  • Beilstein journal of nanotechnology, 2017-10, Vol.8 (1), p.2221-2229
Ort / Verlag
Frankfurt am Main: Beilstein-Institut zur Föerderung der Chemischen Wissenschaften
Erscheinungsjahr
2017
Link zum Volltext
Quelle
Electronic Journals Library - Freely accessible e-journals
Beschreibungen/Notizen
  • Structure and properties of small nanoparticles are still under discussion. Moreover, some thermodynamic properties and the structural behavior still remain partially unknown. One of the best investigated nanoparticles is the Au55 cluster, which has been analyzed experimentally and theoretically. However, up to now, the results of these studies are still inconsistent. Consequently, we have carried out the present ab initio study of the Au55 cluster, using up-to-date computational concepts, in order to clarify these issues. Our calculations have confirmed the experimental result that the thermodynamically most stable structure is not crystalline, but it is glassy. The non-crystalline structure of this cluster was validated by comparison of the coordination numbers with those of a crystalline cluster. It was found that, in contrast to bulk materials, glass formation is connected to an energy release that is close to the melting enthalpy of bulk gold. Additionally, the surface energy of this cluster was calculated using two different theoretical approaches resulting in values close to the surface energy for bulk gold. It shall be emphasized that it is now possible to give a confidence interval for the value of the surface energy.
Sprache
Englisch
Identifikatoren
ISSN: 2190-4286
eISSN: 2190-4286
DOI: 10.3762/bjnano.8.222
Titel-ID: cdi_doaj_primary_oai_doaj_org_article_1975131791b8455d85ae657a77ff5a75

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