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Toward the Nanoscale

Ngoepe, P.E. and Maphanga, R.R. and Sayle, D.C. (2013) Toward the Nanoscale. In: Computational Approaches to Energy Materials. John Wiley and Sons, pp. 261-294. ISBN 978-1-119-95093-6. (doi:10.1002/9781118551462.ch9) (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)

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Abstract

In general, four main classes of technique have been employed in the current literature on nanoscaled energy materials: atomistic (static lattice), quantum mechanical (QM), global minimization (GM) and simulated amorphization and recrystallization (A+R) methods. A brief overview of two such methods, GM and simulated A+R, is given in this chapter. MnO2 seeds observed during nucleation and crystallization are discussed. The presence of the four to eight-membered ring structure alludes to similarity of structures whether spontaneously built bottom up from small clusters with a few atoms by GM or top down using A+R, which involves tens of thousands of atoms; this demonstrates agreement on predictive capabilities of evolutionary simulation methods at the nanoscale. Accordingly, at the nanoscale, the authors argue that the quenching of surface dipoles drives the evolution of particular polymorphs. This edition first published 2013 © 2013 John Wiley & Sons, Ltd.

Item Type: Book section
DOI/Identification number: 10.1002/9781118551462.ch9
Additional information: Unmapped bibliographic data: LA - English [Field not mapped to EPrints] J2 - Comput. Approaches to Energy Mater. [Field not mapped to EPrints] AD - Materials Modelling Centre, University of Limpopo, Sovenga, South Africa [Field not mapped to EPrints] AD - Defence College of Management and Technology, Cranfield University, Shrivenham, United Kingdom [Field not mapped to EPrints] DB - Scopus [Field not mapped to EPrints]
Uncontrolled keywords: Global minimization (GM), Nanoscale, Quantum mechanical (QM), Simulation methods
Subjects: Q Science
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Dean Sayle
Date Deposited: 06 Mar 2015 16:24 UTC
Last Modified: 29 May 2019 14:06 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/46773 (The current URI for this page, for reference purposes)
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