http://www.cnr.it/ontology/cnr/individuo/prodotto/ID39323

Density-functional global optimization of gold nanoclusters (Articolo in rivista)

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Density-functional global optimization of gold nanoclusters (Articolo in rivista) (literal)

Anno

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Alternative label

Apra' E.; Ferrando R.; Fortunelli A. (2006)
Density-functional global optimization of gold nanoclusters
in Physical review. B, Condensed matter and materials physics (Online); American Physical Society (APS), College Pk (Stati Uniti d'America)
(literal)

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Rivista

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One of the first examples in which global optimization techniques are applied using a sophisticated and accurate first-principles approach. (literal)

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Global optimization techniques are essential for the prediction of the structure of fluxional systems (in the present instance metal clusters, but the method can be applied also to biological and organic species, etc.). This work represents one of the first examples in which these techniques are implemented using a sophisticated and accurate first-principles approach, essential to correctly describe electronic effects in gold clusters and to predict phenomena such as electronic shell closure. It is expected that this pioneering work will stand as a paradigm for future work in the field, especially in the search of magic metal clusters both in the gas phase and supported on oxide substrates. (literal)

Note

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PNNL, Richland, WA, USA Dip. Fisica, Universita' di Genova, Italy IPCF-CNR, via G. Moruzzi 1, 56124, Pisa, Italy (literal)

Titolo

Abstract

The structure of gas-phase gold clusters of size around 20 is studied by density-functional global optimization in the full configuration space. The putative global minimum of Au20 is confirmed to be a tetrahedron (Td) independently of the choice of the exchange-correlation functional, whereas the structure of the low-lying excited states depends on the theoretical approach. The peculiar stability of Td is rationalized in terms of the synergic effects of s-d hybridization and electronic shell closure. Calculations on Au16 and Au18 show that Td Au20 possibly represents a \"unicum\" in the sequence of gold clusters. (literal)

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