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Charge and Compositional Effects on the 2D-3D Transition in Octameric AgAu Clusters

Christopher Heard (Institutionen för fysik, Kemisk fysik (Chalmers)) ; A. Shayeghi ; R. Schafer ; R. Johnston
Zeitschrift fur physikalische Chemie (0942-9352). Vol. 230 (2016), 5-7, p. 955-975.
[Artikel, refereegranskad vetenskaplig]

The unbiased density functional-based Birmingham Cluster Genetic Algorithm is employed to locate the global minima of all neutral and mono-ionic silver-gold octamer clusters. Structural, energetic and electronic trends are determined across the series, in order to clarify the role of composition and charge on the position of the 2D-3D transition in ultrasmall coinage metal systems. Our calculations indicate a preference for three dimensional structures at high silver concentrations, which varies significantly with charge. The minimum in composition dependent mixing energies is independent of the charge, however, with a preference tor the maximally mixed clusters, AgiAii4v for all charge states v. The sensitivity of isomeric preference to v is found to he greater for electron-rich and electron-deficient clusters, implying a complexity of unambiguous determination of cluster motifs in related experiments. Vertical ionization potentials and detachment energies are calculated to probe electronic behaviour, providing numerical predictions for future spectroscopic studies.

Nyckelord: Genetic Algorithm, Global Optimisation, Bimetallic Clusters, Range-Separated DFT, Ionization Potentials

Denna post skapades 2016-06-17.
CPL Pubid: 237851


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