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Transition states and rearrangement mechanisms from hybrid eigenvector-following and density functional theory. Application to C10H10 and defect migration in crystalline silicon

Kumeda, Yuko and Munro, Lindsey and Wales, David J. (2001) Transition states and rearrangement mechanisms from hybrid eigenvector-following and density functional theory. Application to C10H10 and defect migration in crystalline silicon. ISSN 0009-2614

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Abstract

Hybrid eigenvector-following (EF) using variational eigenvector refinement and tangent space minimisation are combined with plane-wave density-functional calculations to characterise rearrangements of C10H10 and a variety of defect migration processes in crystalline silicon. For silicon we compare local and ‘non-local' density functionals and supercells containing 64±1 and 216±1 atoms. Changes in the supercell size and the density functional can produce significant changes in the mechanisms.

Item Type: Article
Additional Information: Full-text of this article is not available in this e-prints service. This article was originally published [following peer-review] in Chemical Physics Letters, published by and copyright Elsevier.
Divisions: Faculties > Faculty of Science and Engineering > Centre for Materials Science Research: Surface Coating and Characterisation Research Group
DOI: 10.1016/S0009-2614(01)00334-7
Date Deposited: 07 Sep 2010 10:50
Last Modified: 28 Nov 2016 11:57
URI: http://e-space.mmu.ac.uk/id/eprint/110759

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