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Please use this identifier to cite or link to this item: http://hdl.handle.net/10204/2074

Title: Generating MnO2 nanoparticles using simulated amorphization and recrystallization
Authors: Sayle, TXT
Catlow, CRA
Maphanga, RR
Ngoepe, PE
Sayle, DC
Keywords: Nanoparticles generation
Crystallization process
MnO2 nanoparticles
Issue Date: 21-Sep-2005
Publisher: American Chemical Society
Citation: Sayle, TXT, et al. 2005. Generating MnO2 nanoparticles using simulated amorphization and recrystallization. Journal of the American Chemical Society, vol. 127(37), pp 12828-12837
Abstract: Models 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 x 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 x 1 octahedra) intergrowths. Molecular graphical snapshots of the crystallization process are presented.
URI: http://hdl.handle.net/10204/2074
ISSN: 0002-7863
Appears in Collections:Manufacturing science and technology
General science, engineering & technology

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