Charge distribution analysis in Agn m+ clusters: Molecular modeling and DFT calculations

Milek T, Döpper T, Neiß C, Görling A, Zahn D (2014)

Publication Language: English

Publication Type: Journal article, Original article

Publication year: 2014

Journal

Original Authors: Milek T., Döpper T., Neiss C., Görling A., Zahn D.

Publisher: Springer Verlag (Germany)

Book Volume: 20

Journal Issue: 3

DOI: 10.1007/s00894-014-2111-1

Abstract

Neutral and charged silver clusters Ag and Ag (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. © 2014 Springer-Verlag Berlin Heidelberg.

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APA:

Milek, T., Döpper, T., Neiß, C., Görling, A., & Zahn, D. (2014). Charge distribution analysis in Agn m+ clusters: Molecular modeling and DFT calculations. Journal of Molecular Modeling, 20(3). https://dx.doi.org/10.1007/s00894-014-2111-1

MLA:

Milek, Theodor, et al. "Charge distribution analysis in Agn m+ clusters: Molecular modeling and DFT calculations." Journal of Molecular Modeling 20.3 (2014).

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