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2D-3D Transition for Cationic and Anionic Gold Clusters: A Kinetic Energy Density Functional Study.

We present a density functional theory study of the energetics of isolated A (n = 5-10) and Au (n = 8-13) gold clusters. We compare our results to both theoretical and experimental values from the literature and find the use of meta-generalized gradient approximation (MGGA) functionals, in particula...

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Published in:Journal of the American Chemical Society Vol. 131; no. 30; pp. 10605 - 10610
Main Authors: Ferrighi, Lara, Hammer, Bjørk, Madsen, Georg K. H.
Format: Article
Published: American Chemical Society 8/5/2009
Subjects:
Cations
Anions
Complex ions
Stopping power (Nuclear physics)
Density functionals
Functionals
Gold
Online Access:View this record in EBSCOhost