Show simple item record

dc.contributor.authorTrombach, Lukasen
dc.contributor.authorHoy, Robert Sen
dc.contributor.authorWales, Daviden
dc.contributor.authorSchwerdtfeger, Peteren
dc.date.accessioned2019-02-08T00:33:20Z
dc.date.available2019-02-08T00:33:20Z
dc.date.issued2018-04en
dc.identifier.issn2470-0045
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/289002
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.sponsorshipepsrc
dc.format.mediumPrinten
dc.languageengen
dc.titleFrom sticky-hard-sphere to Lennard-Jones-type clusters.en
dc.typeArticle
prism.issueIdentifier4-1en
prism.publicationDate2018en
prism.publicationNamePhysical review. Een
prism.startingPage043309
prism.volume97en
dc.identifier.doi10.17863/CAM.36265
dcterms.dateAccepted2018-04-24en
rioxxterms.versionofrecord10.1103/physreve.97.043309en
rioxxterms.versionAM
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2018-04en
dc.contributor.orcidTrombach, Lukas [0000-0001-5316-9967]
dc.contributor.orcidWales, David [0000-0002-3555-6645]
dc.identifier.eissn2470-0053
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idEPSRC (EP/N035003/1)
cam.orpheus.successTue Mar 31 10:42:12 BST 2020 - The item has an open VoR version.*
rioxxterms.freetoread.startdate2100-01-01


Files in this item

Thumbnail
Thumbnail

This item appears in the following Collection(s)

Show simple item record