A new interatomic potential for nanoscale silica


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dc.contributor.author Flikkema, Edwin
dc.contributor.author Bromley, Stefan T.
dc.date.accessioned 2008-12-09T09:30:08Z
dc.date.available 2008-12-09T09:30:08Z
dc.date.issued 2003-09-12
dc.identifier.citation Flikkema , E & Bromley , S T 2003 , ' A new interatomic potential for nanoscale silica ' Chemical Physics Letters , vol 378 , no. 5-6 , pp. 622-629 . , 10.1016/j.cplett.2003.07.017 en
dc.identifier.other PURE: 89279
dc.identifier.other dspace: 2160/1461
dc.identifier.uri http://hdl.handle.net/2160/1461
dc.description Flikkema, Edwin; Bromley, S.T., (2003) 'A new interatomic potential for nanoscale silica', Chemical Physics Letters 378(5-6) pp.622-629 RAE2008 en
dc.description.abstract A new interatomic potential, tuned to calculate the energies and structures of nanoscale silica, is presented. The potential parameters for Si–O, O–O, and Si–Si interactions were fitted using a training set consisting of a number of (SiO2)n (n<=5) nanocluster structures calculated using density functional theory (DFT). Testing of the potential was performed using 25 different (SiO2)7 nanoclusters. For nanocluster energies and structures, the new potential out-performs other similar potentials widely used for bulk silica and also performs favourably compared with semi-empirical methods. In addition, using a genetic algorithm with the new potential, two novel (SiO2)7 ground state structures are proposed. en
dc.format.extent 8 en
dc.language.iso eng
dc.relation.ispartof Chemical Physics Letters en
dc.title A new interatomic potential for nanoscale silica en
dc.type Text en
dc.type.publicationtype Article (Journal) en
dc.description.version preprint en
dc.identifier.doi http://dx.doi.org/10.1016/j.cplett.2003.07.017
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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