Simulating Mn02 nanoparticles using simulated amorphisation and recrystallisation

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dc.contributor.authorSayle, Thi X. T.-
dc.contributor.authorCatlow, C. Richard A.-
dc.contributor.authorMaphanga, R. Regina-
dc.contributor.authorNgoepe, Phuti E.-
dc.contributor.authorSayle, Dean C.-
dc.date.accessioned2011-03-18T10:00:33Z
dc.date.available2011-03-18T10:00:33Z
dc.date.issued2011-03-18
dc.description.abstractModels of MnO2 nanoparticles, with full atomistic detail, have been generated using a simulated amorphization and recrystallization strategy. In particular, a 25,000-atom “cube” of MnO2 was amorphized (tension-induced) under molecular dynamics (MD). Long-duration MD, applied to this system, results in the sudden evolution of a small crystalline region of pyrolusite-structured MnO2, which acts as a nucleating “seed” and facilitates the recrystallization of all the surrounding (amorphous) MnO2. The resulting MnO2 nanoparticle is about 8 nm in diameter, conforms to the pyrolusite structure (isostructural with rutile TiO2, comprising 1 × 1 octahedra) is heavily twinned and comprises a wealth of isolated and clustered point defects such as cation vacancies. In addition, we suggest the presence of ramsdellite (2 × 1 octahedra) intergrowths. Molecular graphical snapshots of the crystallization process are presented.
dc.description.journalNameJournal of the American Chemical Society
dc.format.extentpp. 12828-12837
dc.identifier.citationSayle TXT, Catlow CRA, Maphanga RR, et al., (2005) Simulating Mn02 nanoparticles using simulated amorphisation and recrystallisation. Journal of the American Chemical Society, Volume 127, Issue 37, September 2005, pp. 12828-12837
dc.identifier.issn0002-7863-
dc.identifier.issueNo37
dc.identifier.urihttps://doi.org/10.1021/ja0434073-
dc.identifier.urihttp://dspace.lib.cranfield.ac.uk/handle/1826/4958
dc.identifier.volumeNo127
dc.language.isoen_UKen_UK
dc.publisherAmerican Chemical Society en_UK
dc.titleSimulating Mn02 nanoparticles using simulated amorphisation and recrystallisationen_UK
dc.typeArticleen_UK

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