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From sticky-hard-sphere to Lennard-Jones-type clusters.

Accepted version
Peer-reviewed

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Authors

Trombach, Lukas 
Hoy, Robert S 
Wales, David J 
Schwerdtfeger, Peter 

Abstract

A relation M_{SHS→LJ} between the set of nonisomorphic sticky-hard-sphere clusters M_{SHS} and the sets of local energy minima M_{LJ} of the (m,n)-Lennard-Jones potential V_{mn}^{LJ}(r)=ɛ/n-m[mr^{-n}-nr^{-m}] is established. The number of nonisomorphic stable clusters depends strongly and nontrivially on both m and n and increases exponentially with increasing cluster size N for N≳10. While the map from M_{SHS}→M_{SHS→LJ} is noninjective and nonsurjective, the number of Lennard-Jones structures missing from the map is relatively small for cluster sizes up to N=13, and most of the missing structures correspond to energetically unfavorable minima even for fairly low (m,n). Furthermore, even the softest Lennard-Jones potential predicts that the coordination of 13 spheres around a central sphere is problematic (the Gregory-Newton problem). A more realistic extended Lennard-Jones potential chosen from coupled-cluster calculations for a rare gas dimer leads to a substantial increase in the number of nonisomorphic clusters, even though the potential curve is very similar to a (6,12)-Lennard-Jones potential.

Description

Keywords

0103 Numerical and Computational Mathematics

Journal Title

Phys Rev E

Conference Name

Journal ISSN

2470-0045
2470-0053

Volume Title

97

Publisher

American Physical Society (APS)
Sponsorship
Engineering and Physical Sciences Research Council (EP/N035003/1)
epsrc