Sayle, T.X.T., Catlow, C.R.A., Maphanga, R.R., Ngoepe, P.E., Sayle, D.C. (2005) Generating MnO2 nanoparticles using simulated amorphization and recrystallization. Journal of the American Chemical Society, 127 (37). pp. 12828-12837. ISSN 00027863 (ISSN). (doi:10.1021/ja0434073) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:46800)
| The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. | |
| Official URL: http://www.scopus.com/inward/record.url?eid=2-s2.0... |
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 � 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. © 2005 American Chemical Society.
| Item Type: | Article |
|---|---|
| DOI/Identification number: | 10.1021/ja0434073 |
| Additional information: | Unmapped bibliographic data: LA - English [Field not mapped to EPrints] J2 - J. Am. Chem. Soc. [Field not mapped to EPrints] C2 - 16159276 [Field not mapped to EPrints] AD - DEOS, Cranfield University, Defense Academy of the U.K., Shrivenham, Swindon, United Kingdom [Field not mapped to EPrints] AD - Royal Institution of Great Britain, 21 Albemarle Street, London, United Kingdom [Field not mapped to EPrints] AD - Department of Chemistry, University College London, United Kingdom [Field not mapped to EPrints] AD - Materials Modeling Center, School of Physical and Mineral Sciences, University of Limpopo, P/Bag X 1106, Sovenga 0727, South Africa [Field not mapped to EPrints] AD - Manufacturing and Materials Technology, Council for the Scientific and Industrial Research, P.O. Box 392, Pretoria 0002, South Africa [Field not mapped to EPrints] DB - Scopus [Field not mapped to EPrints] |
| Uncontrolled keywords: | Amorphization, Crystal structure, Crystalline materials, Manganese compounds, Mathematical models, Molecular structure, Nucleation, Recrystallization (metallurgy), Graphical snapshots, Pyrolusite structure, Ramsdellites, Simulated amorphization, Nanostructured materials, manganese dioxide, nanoparticle, titanium dioxide, manganese derivative, manganese dioxide, nanomaterial, oxide, article, crystallization, energy transfer, molecular dynamics, molecular model, simulation, structure analysis, chemical structure, chemistry, crystallization, time, X ray crystallography, Crystallization, Crystallography, X-Ray, Manganese Compounds, Models, Molecular, Nanostructures, Oxides, Time Factors |
| Subjects: | Q Science |
| Divisions: | Divisions > Division of Natural Sciences > Physics and Astronomy |
| Depositing User: | Dean Sayle |
| Date Deposited: | 04 Mar 2015 13:44 UTC |
| Last Modified: | 16 Nov 2021 10:19 UTC |
| Resource URI: | https://kar.kent.ac.uk/id/eprint/46800 (The current URI for this page, for reference purposes) |
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