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

Beitrag in einer Fachzeitschrift
(Originalarbeit)


Details zur Publikation

Autor(en): Milek T, Döpper T, Neiß C, Görling A, Zahn D
Zeitschrift: Journal of Molecular Modeling
Verlag: Springer Verlag (Germany)
Jahr der Veröffentlichung: 2014
Band: 20
Heftnummer: 3
ISSN: 1610-2940
Sprache: Englisch


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.



FAU-Autoren / FAU-Herausgeber

Döpper, Tibor
Milek, Theodor
Sonderforschungsbereich 953/2 Synthetische Kohlenstoffallotrope
Görling, Andreas Prof. Dr.
Lehrstuhl für Theoretische Chemie
Lehrstuhl für Theoretische Chemie
Neiß, Christian Dr.
Lehrstuhl für Theoretische Chemie
Professur für Theoretische Chemie
Zahn, Dirk Prof. Dr.


Zusätzliche Organisationseinheit(en)
Exzellenz-Cluster Engineering of Advanced Materials


Zitierweisen

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).

BibTeX: 

Zuletzt aktualisiert 2019-06-04 um 21:50