Properties of kinetic transition networks for atomic clusters and glassy solids
Physical Chemistry Chemical Physics
Royal Society of Chemistry
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Morgan, J., Mehta, D., & Wales, D. (2017). Properties of kinetic transition networks for atomic clusters and glassy solids. Physical Chemistry Chemical Physics, 19 (37), 25498-25508. https://doi.org/10.1039/C7CP03346J
A database of minima and transition states corresponds to a network where the minima represent nodes and the transition states correspond to edges between the pairs of minima they connect via steepest-descent paths. Here we construct networks for small clusters bound by the Morse potential for a selection of physically relevant parameters, in two and three dimensions. The properties of these unweighted and undirected networks are analysed to examine two features: whether they are small-world, where the shortest path between nodes involves only a small number or edges; and whether they are scale-free, having a degree distribution that follows a power law. Small-world character is present, but statistical tests show that a power law is not a good fit, so the networks are not scale-free. These results for clusters are compared with the corresponding properties for the molecular and atomic structural glass formers ortho-terphenyl and binary Lennard-Jones. These glassy systems do not show small-world properties, suggesting that such behaviour is linked to the structure-seeking landscapes of the Morse clusters.
Is supplemented by: https://doi.org/10.5281/zenodo.580085
JM acknowledges the support of a Sackler Studentship from the University of Cambridge. Part of this work was performed while DM was a member of the Department of Chemistry at the University of Cambridge, financially supported by the Engineering and Physical Sciences Research Council and the European Research Council.
European Research Council (267369)
External DOI: https://doi.org/10.1039/C7CP03346J
This record's URL: https://www.repository.cam.ac.uk/handle/1810/268086