Bonding in Cu, Ag, and Au clusters: relativistic effects, trends, and surprises

Electronic structure and bonding in anionic coinage metal clusters are investigated via density-functional calculations, focusing on an extensive set of isomers of Cu(-)(7), Ag(-)(7), and Au(-)(7). While the ground states of Cu(-)(7) and Ag(-)(7) are three dimensional (3D), that of Au(-)(7) is plana...

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Bibliographic Details
Published in:Physical review letters 2002-07, Vol.89 (3), p.033401-033401
Main Authors: Häkkinen, Hannu, Moseler, Michael, Landman, Uzi
Format: Article
Language:English
Online Access:Get full text
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Summary:Electronic structure and bonding in anionic coinage metal clusters are investigated via density-functional calculations, focusing on an extensive set of isomers of Cu(-)(7), Ag(-)(7), and Au(-)(7). While the ground states of Cu(-)(7) and Ag(-)(7) are three dimensional (3D), that of Au(-)(7) is planar, separated from the optimal 3D isomer by 0.5 eV. The simulated thermally weighted photoabsorption spectrum of Au(-)(7) is dominated by planar structures, and it agrees well with the measured one. The propensity of Au(-)(N) clusters to favor planar structures (with N as large as 13) is correlated with strong hybridization of the atomic 5d and 6s orbitals due to relativistic effects.
ISSN:0031-9007
DOI:10.1103/PhysRevLett.89.033401