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Charge distribution analysis in \( {\mathbf{Ag}}_{\mathbf{n}}^{\mathbf{m}+} \)clusters: molecular modeling and DFT calculations

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Abstract

Neutral and charged silver clusters Ag m +63 and Ag m +113 (m=0,…,20) are investigated by simulated annealing molecular dynamics simulations. With increasing charge to size ratio the clusters undergo deformation to better accommodate surface charges. The latter are heterogeneously distributed and reflect the interplay of overall electrostatic repulsion and different degrees of local under-coordination of surface atoms. By comparison with atomic charges from natural population analysis based on density-functional calculations we demonstrate the suitability of the embedded-atom force-field in combination with the charge equilibrium approach.

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Acknowledgements

We thank Sebastian Gsänger for performing test calculations adopting additional density-functionals. Financial support by the Deutsche Forschungsgemeinschaft (DFG) within the Cluster of Excellence EXC 315 “Engineering of Advanced Materials” is gratefully acknowledged.

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Authors and Affiliations

  1. Computer Chemie Centrum, Friedrich-Alexander Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052, Erlangen, Germany

    Theodor Milek & Dirk Zahn

  2. Lehrstuhl für Theoretische Chemie and Interdisciplinary Center for Molecular Materials (ICMM), Friedrich-Alexander Universität Erlangen-Nürnberg, Egerlandstraße 3, 91058, Erlangen, Germany

    Tibor Döpper, Christian Neiss & Andreas Görling

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  1. Theodor Milek
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  2. Tibor Döpper
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  3. Christian Neiss
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  4. Andreas Görling
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  5. Dirk Zahn
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Correspondence to Dirk Zahn.

Additional information

This paper belongs to a Topical Collection on the occasion of Prof. Tim Clark’s 65th birthday

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Milek, T., Döpper, T., Neiss, C. et al. Charge distribution analysis in \( {\mathbf{Ag}}_{\mathbf{n}}^{\mathbf{m}+} \)clusters: molecular modeling and DFT calculations. J Mol Model 20, 2111 (2014). https://doi.org/10.1007/s00894-014-2111-1

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  • DOI: https://doi.org/10.1007/s00894-014-2111-1

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