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Structure determination of medium-sized sodium clusters

: Kostko, O.; Huber, B.; Moseler, M.; Issendorff, B. von

Postprint urn:nbn:de:0011-n-545975 (480 KByte PDF)
MD5 Fingerprint: 2af0958c0d345cfa69bbe715d40dfba0
Erstellt am: 10.4.2009

Physical review letters 98 (2007), Art. 043401
ISSN: 0031-9007
ISSN: 1079-7114
Zeitschriftenaufsatz, Elektronische Publikation
Fraunhofer IWM ()
spectroscopy and geometrical structure of clusters; photoelectron spectra; electronic structure of nanoscale material; Cluster; nanoparticle; nanotube; nanocrystal

Sodium cluster anions Na n with n=39-350 have been studied by low temperature photoelectron spectroscopy and density functional theory (DFT). The highly structured experimental spectra are in excellent agreement with the electronic density of states (DOS) of the DFT lowest energy structures. Even for the largest sizes, a pronounced sensitivity of the DOS on fine geometric details could be observed, allowing for a reliable identification of a specific icosahedral growth motif. The intermediate sizes between the closed-shell Mackay clusters with 55, 147, and 309 atoms form by growth of overlayers, which often exhibit a twist deformation with respect to regular (Mackay-type) ones.