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

Simple item page
dc.citation.issue4-1
dc.citation.volume97
dc.contributor.authorTrombach L
dc.contributor.authorHoy RS
dc.contributor.authorWales DJ
dc.contributor.authorSchwerdtfeger P
dc.coverage.spatialUnited States
dc.date.accessioned2023-11-30T22:05:34Z
dc.date.accessioned2024-07-25T06:51:58Z
dc.date.available2018-04-24
dc.date.available2023-11-30T22:05:34Z
dc.date.available2024-07-25T06:51:58Z
dc.date.issued2018-04-24
dc.description.abstractA 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.
dc.description.confidentialfalse
dc.edition.editionApril 2018
dc.format.pagination043309-
dc.identifier.author-urlhttps://www.ncbi.nlm.nih.gov/pubmed/29758765
dc.identifier.citationTrombach 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-).
dc.identifier.doi10.1103/PhysRevE.97.043309
dc.identifier.eissn2470-0053
dc.identifier.elements-typejournal-article
dc.identifier.issn2470-0045
dc.identifier.numberARTN 043309
dc.identifier.urihttps://mro.massey.ac.nz/handle/10179/71059
dc.languageeng
dc.publisherAmerican Physical Society
dc.publisher.urihttps://journals.aps.org/pre/abstract/10.1103/PhysRevE.97.043309
dc.relation.isPartOfPhys Rev E
dc.rightsThe Publishers The Author/sen
dc.titleFrom sticky-hard-sphere to Lennard-Jones-type clusters
dc.typeJournal article
pubs.elements-id409105
pubs.organisational-groupOther
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
409105.pdf
Size:
1.02 MB
Format:
Adobe Portable Document Format
Description:
Download
Collections
Journal Articles