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espace at MMU > Faculties > Faculty of Science and Engineering > Centre for Materials Science Research: Surface Coating and Characterisation Research Group  > Transition states and rearrangement mechanisms from hybrid eigenvector-following and density functional theory. Application to C10H10 and defect migration in crystalline silicon

Please use this identifier to cite or link to this item: http://hdl.handle.net/2173/110759
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Title: Transition states and rearrangement mechanisms from hybrid eigenvector-following and density functional theory. Application to C10H10 and defect migration in crystalline silicon
Authors: Kumeda, Yuko
Munro, Lindsey
Wales, David J.
Citation: Chemistry physics letters, 2001, vol. 341, no. 1-2, pp. 185-194
Publisher: Elsevier
Issue Date: Jun-2001
URI: http://hdl.handle.net/2173/110759
DOI: 10.1016/S0009-2614(01)00334-7
Additional Links: http://linkinghub.elsevier.com/retrieve/pii/S0009261401003347
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.
Type: Article
Language: en
Description: 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.
Keywords: Variational eigenvector refinement
Defect migration processes
Crystalline silicon
ISSN: 0009-2614
Appears in Collections: Centre for Materials Science Research: Surface Coating and Characterisation Research Group

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