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Liquid-liquid phase coexistence in gold clusters. 2D or not 2D?

: Koskinen, P.; Häkkinen, H.; Huber, B.; Issendorff, B. von; Moseler, M.

Postprint urn:nbn:de:0011-n-545980 (1.4 MByte PDF)
MD5 Fingerprint: 80a203b0fa69315b6139106410792820
Erstellt am: 4.4.2009

Physical review letters 98 (2007), Nr.1, Art. 015701
ISSN: 0031-9007
ISSN: 1079-7114
Zeitschriftenaufsatz, Elektronische Publikation
Fraunhofer IWM ()
liquid-liquid transition; phase transitions in cluster; spectroscopy and geometrical structure of clusters; Cluster

The thermodynamics of gold cluster anions (Au N , N = 11, . . .,; 14) is investigated using quantum molecular dynamics. Our simulations suggest that Au N may exhibit a novel, freestanding planar liquid phase which dynamically coexists with a normal three-dimensional liquid. Upon cooling with experimentally realizable cooling rates, the entropy-favored three-dimensional liquid clusters often supercool and solidify into the wrong dimensionality. This indicates that experimental validation of theoretically predicted Au N ground states might be more complicated than hitherto expected.