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Properties of kinetic transition networks for atomic clusters and glassy solids

Accepted version
Peer-reviewed

Type

Article

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Authors

Morgan, JWR 
Mehta, D 
Wales, DJ 

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.

Description

Keywords

0303 Macromolecular and Materials Chemistry

Journal Title

Physical Chemistry Chemical Physics

Conference Name

Journal ISSN

1463-9076
1463-9084

Volume Title

19

Publisher

Royal Society of Chemistry
Sponsorship
Engineering and Physical Sciences Research Council (EP/H042660/1)
European Research Council (267369)
Engineering and Physical Sciences Research Council (EP/N035003/1)
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.
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