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dc.contributor.author Flikkema, Edwin
dc.contributor.author Bromley, Stefan T.
dc.date.accessioned 2009-10-01T12:11:51Z
dc.date.available 2009-10-01T12:11:51Z
dc.date.issued 2009-07-07
dc.identifier.citation Flikkema , E & Bromley , S T 2009 , ' Defective to fully coordinated crossover in complex directionally bonded nanoclusters ' Physical Review B: Condensed Matter and Materials Physics , vol 80 , no. 3 , 035402 . , 10.1103/PhysRevB.80.035402 en
dc.identifier.issn 1550-235X
dc.identifier.other PURE: 124511
dc.identifier.other dspace: 2160/3124
dc.identifier.uri http://hdl.handle.net/2160/3124
dc.description E. Flikkema and Stefan T. Bromley, 'Defective to fully coordinated crossover in complex directionally bonded nanoclusters', Phys. Rev. B 80, 035402 (2009) Sponsorship: Marie Curie Intra-European Fellowship (MEIF-CT-2005-011551) within the 6th European Community Framework Program / RCUK Fellowship en
dc.description.abstract Defect-free fully coordinated (FC) structures are well known to be highly stable for a number of materials exhibiting three-coordinated bonding at the nanoscale (e.g., C60) . For topologically more complex nanosystems with higher bonding connectivities the structures and stabilities of the lowest energy FC structures with respect to low-energy defective isomers are unknown. Herein, we describe a general method to thoroughly search through the low-energy geometries of only those nanoclusters that possess FC atomic connectivities. As a pertinent example of our approach we investigate four-connected SiO2, a fundamentally important network-forming material used in many applications at the nanoscale. Using our method we predict that a structurally complex stability crossover from defective to FC nanoclusters occurs in SiO2 at a size of ~100 atoms. At variance with previous works, based on constructing FC SiO2 cagelike nanoclusters by hand, we also show that cagelike clusters are only favored for smaller cluster sizes with dense FC topologies becoming energetically favored with increasing system size. en
dc.format.extent 6 en
dc.language.iso eng
dc.relation.ispartof Physical Review B: Condensed Matter and Materials Physics en
dc.title Defective to fully coordinated crossover in complex directionally bonded nanoclusters en
dc.type Text en
dc.type.publicationtype Article (Journal) en
dc.identifier.doi http://dx.doi.org/10.1103/PhysRevB.80.035402
dc.contributor.institution Institute of Mathematics & Physics (ADT) en
dc.contributor.institution Materials Research en
dc.description.status Peer reviewed en


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