Please use this identifier to cite or link to this item: https://doi.org/10.1149/1.1393520
DC FieldValue
dc.titleAb initio simulation of metal cluster surrounded by electrolyte
dc.contributor.authorIzvekov, S.
dc.contributor.authorPhilpott, M.R.
dc.contributor.authorEglitis, R.I.
dc.date.accessioned2014-10-29T08:37:34Z
dc.date.available2014-10-29T08:37:34Z
dc.date.issued2000-06
dc.identifier.citationIzvekov, S., Philpott, M.R., Eglitis, R.I. (2000-06). Ab initio simulation of metal cluster surrounded by electrolyte. Journal of the Electrochemical Society 147 (6) : 2273-2278. ScholarBank@NUS Repository. https://doi.org/10.1149/1.1393520
dc.identifier.issn00134651
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/106959
dc.description.abstractAn effective and computationally economical scheme, which unifies density functional description of a metal electronic structure and the classical molecular dynamics description of an electrolyte in contact with the metal, is described. The density functional part of the scheme comprises Car-Parinello and related formalisms. This scheme allows the extension to longer time scale of the simulation of metal-electrolyte interface while keeping fairly good accuracy in the prediction of the metal electronic structure. The numerical scheme is implemented in the relatively simple model of a metal cluster surrounded by an electrolyte. The elementary event of an atom leaving a metal surface as an ion stabilized by solvent molecules has been studied. In particular the potential of mean force of the ion as it dissolves was evaluated. The evolution of the solvation shell of the ion as it leaves the surface is calculated as a further example.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1149/1.1393520
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentMATERIALS SCIENCE
dc.description.doi10.1149/1.1393520
dc.description.sourcetitleJournal of the Electrochemical Society
dc.description.volume147
dc.description.issue6
dc.description.page2273-2278
dc.description.codenJESOA
dc.identifier.isiut000087561800044
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