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Properties of kinetic transition networks for atomic clusters and glassy solids

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Abstract

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.

Graphical abstract: Properties of kinetic transition networks for atomic clusters and glassy solids

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Publication details

The article was received on 18 May 2017, accepted on 06 Sep 2017 and first published on 07 Sep 2017


Article type: Paper
DOI: 10.1039/C7CP03346J
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    Properties of kinetic transition networks for atomic clusters and glassy solids

    J. W. R. Morgan, D. Mehta and D. J. Wales, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP03346J

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