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dc.contributor.author Flikkema, Edwin
dc.contributor.author Bromley, Stefan T.
dc.date.accessioned 2008-12-09T09:08:01Z
dc.date.available 2008-12-09T09:08:01Z
dc.date.issued 2004-06-19
dc.identifier.citation Flikkema , E & Bromley , S T 2004 , ' Dedicated global optimization search for ground state silica nanoclusters: (SiO2)(N) (N=6-12) ' Journal of Physical Chemistry B , vol 108 , no. 28 , pp. 9638-9645 . , 10.1021/jp049783r en
dc.identifier.issn 1520-6106
dc.identifier.other PURE: 89178
dc.identifier.other dspace: 2160/1455
dc.identifier.uri http://hdl.handle.net/2160/1455
dc.identifier.uri http://pubs.acs.org/cgi-bin/abstract.cgi/jpcbfk/2004/108/i28/abs/jp049783r.html en
dc.description Flikkema, E., & Bromley, S. T. (2004). Dedicated global optimization search for ground state silica nanoclusters: (SiO2)(N) (N=6-12). Journal of Physical Chemistry B, 108 (28), 9638-9645. RAE2008 en
dc.description.abstract Employing a polyatomic version of the basin hopping global optimization algorithm, together with interatomic potentials specifically tailored to accurately describe the structures and energetics of nanoscale silica, a large number of energetically low-lying nanoclusters for (SiO2)N (N = 6−12) was generated. Substantial subsets of particularly low-energy candidate structures for each cluster size were subsequently further evaluated using density functional theory (DFT) energy minimization calculations. We report the resulting lowest energy nanoclusters, together with the energetically nearest lying nanoclusters, for each cluster class, (SiO2)N (N = 6−12). The majority of the clusters obtained display no structural motifs typical of bulk crystalline silica. Of all the clusters studied, the lowest energy (SiO2)8 cluster found is shown to be especially thermodynamically favored compared to other similarly sized cluster isomers and with respect to addition or removal of SiO2 units. The clusters are discussed with respect to their structure, their reactivity, and their suitability as building blocks for new materials. en
dc.format.extent 8 en
dc.language.iso eng
dc.relation.ispartof Journal of Physical Chemistry B en
dc.title Dedicated global optimization search for ground state silica nanoclusters: (SiO2)(N) (N=6-12) en
dc.type Text en
dc.type.publicationtype Article (Journal) en
dc.identifier.doi http://dx.doi.org/10.1021/jp049783r
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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