|Title: ||Transition states and rearrangement mechanisms from hybrid eigenvector-following and density functional theory. Application to C10H10 and defect migration in crystalline silicon|
|Citation: ||Chemistry physics letters, 2001, vol. 341, no. 1-2, pp. 185-194|
|Issue Date: ||Jun-2001 |
|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.|
|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
|Appears in Collections: ||Centre for Materials Science Research: Surface Coating and Characterisation Research Group |
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