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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus


IMPACT FACTOR 2018: 0.975
5-year IMPACT FACTOR: 1.021

CiteScore 2018: 1.20

SCImago Journal Rank (SJR) 2018: 0.327
Source Normalized Impact per Paper (SNIP) 2018: 0.391

Online
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2196-7156
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Volume 230, Issue 5-7

Issues

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

Christopher Heard
  • Corresponding author
  • Department of Applied Physics, Chalmers University of Technology, Göteborg, SE-41296, Sweden
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  • Other articles by this author:
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/ Armin Shayeghi
  • Eduard-Zintl-Institut, Technische Universität Darmstadt, Alarich-Weiss-Straße 8, 64287 Darmstadt, Germany
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Rolf Schäfer
  • Eduard-Zintl-Institut, Technische Universität Darmstadt, Alarich-Weiss-Straße 8, 64287 Darmstadt, Germany
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/ Roy Johnston
Published Online: 2016-02-08 | DOI: https://doi.org/10.1515/zpch-2015-0721

Abstract

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 for the maximally mixed clusters, Ag4Au4 ν for all charge states ν. The sensitivity of isomeric preference to ν is found to be 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.

Keywords: Genetic Algorithm; Global Optimisation; Bimetallic Clusters; Range-Separated DFT; Ionization Potentials

About the article

Accepted: 2015-11-22

Received: 2015-10-23

Published Online: 2016-02-08

Published in Print: 2016-05-28


Citation Information: Zeitschrift für Physikalische Chemie, Volume 230, Issue 5-7, Pages 955–975, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1515/zpch-2015-0721.

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Advances in Physics: X, 2018, Volume 3, Number 1, Page S100009
[2]
P. Ferrari, H. A. Hussein, C. J. Heard, J. Vanbuel, R. L. Johnston, P. Lievens, and E. Janssens
Physical Review A, 2018, Volume 97, Number 5
[3]
Alper Kinaci, Badri Narayanan, Fatih G. Sen, Michael J. Davis, Stephen K. Gray, Subramanian K. R. S. Sankaranarayanan, and Maria K. Y. Chan
Scientific Reports, 2016, Volume 6, Number 1

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