Relation between the Dynamics of Glassy Clusters and Characteristic Features of their Energy Landscape

De, Sandip and Schaefer, Bastian and Sadeghi, Ali and Sicher, Michael and Kanhere, D. G. and Goedecker, Stefan. (2014) Relation between the Dynamics of Glassy Clusters and Characteristic Features of their Energy Landscape. Physical Review Letters, 112 (8). 083401.

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Official URL: https://edoc.unibas.ch/73848/

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Based on a recently introduced metric for measuring distances between configurations, we introduce distance-energy (DE) plots to characterize the potential energy surface of clusters. Producing such plots is computationally feasible on the density functional level since it requires only a few hundred stable low energy configurations including the global minimum. By using standard criteria based on disconnectivity graphs and the dynamics of Lennard-Jones clusters, we show that the DE plots convey the necessary information about the character of the potential energy surface and allow us to distinguish between glassy and nonglassy systems. We then apply this analysis to real clusters at the density functional theory level and show that both glassy and nonglassy clusters can be found in simulations. It turns out that among our investigated clusters only those can be synthesized experimentally which exhibit a nonglassy landscape.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Physical Society
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:22 Apr 2020 12:09
Deposited On:22 Apr 2020 12:09

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