Motif Reconstruction in Clusters and Layers: Benchmarks for the Kawska-Zahn Approach to Model Crystal Formation

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Details zur Publikation

Autorinnen und Autoren: Milek T, Duchstein P, Seifert G, Zahn D
Zeitschrift: Chemphyschem
Jahr der Veröffentlichung: 2010
Band: 11
Heftnummer: 4
Seitenbereich: 847-852
ISSN: 1439-4235


Abstract

A recently developed atomistic simulation scheme for investigating ion aggregation from solution is transferred to the morphogenesis of metal clusters grown from the vapor and layers deposited on a substrate surface. Both systems are chosen as benchmark models for intense motif reorganization during aggregate/layer growth. The applied simulation method does not necessarily involve global energy minimization after each growth event, but instead describes crystal growth as a series of structurally related configurations which may also include local energy minima. Apart from the particularly favorable high-symmetry configurations known from experiments and global energy minimization, we also demonstrate the investigation of transient structures. In the spirit of Ostwald's step rule, a continuous evolution of the aggregate/layer structure during crystal growth is observed.


FAU-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

Zahn, Dirk Prof. Dr.
Professur für Theoretische Chemie


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


Einrichtungen weiterer Autorinnen und Autoren

Max-Planck-Institut für Chemische Physik fester Stoffe
Technische Universität Dresden


Forschungsbereiche

A3 Multiscale Modeling and Simulation
Exzellenz-Cluster Engineering of Advanced Materials


Zitierweisen

APA:
Milek, T., Duchstein, P., Seifert, G., & Zahn, D. (2010). Motif Reconstruction in Clusters and Layers: Benchmarks for the Kawska-Zahn Approach to Model Crystal Formation. Chemphyschem, 11(4), 847-852. https://dx.doi.org/10.1002/cphc.200900907

MLA:
Milek, Theodor, et al. "Motif Reconstruction in Clusters and Layers: Benchmarks for the Kawska-Zahn Approach to Model Crystal Formation." Chemphyschem 11.4 (2010): 847-852.

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Zuletzt aktualisiert 2019-18-03 um 09:53