Trombach LHoy RSWales DJSchwerdtfeger P2023-11-302024-07-252018-04-242023-11-302024-07-252018-04-24Trombach L, Hoy RS, Wales DJ, Schwerdtfeger P. (2018). From sticky-hard-sphere to Lennard-Jones-type clusters.. Phys Rev E. 97. 4-1. (pp. 043309-).2470-0045https://mro.massey.ac.nz/handle/10179/71059A 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.The Publishers The Author/sJournal article10.1103/PhysRevE.97.0433092470-0053journal-article043309-https://www.ncbi.nlm.nih.gov/pubmed/29758765ARTN 043309