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 0009-2614Full text not available from this repository.
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.
|Additional Information:||Citation: Chemistry physics letters, 2001, vol. 341, no. 1-2, pp. 185-194.|
|Divisions:||Faculties > Faculty of Science and Engineering > Centre for Materials Science Research: Surface Coating and Characterisation Research Group|
|Date Deposited:||07 Sep 2010 10:50|
|Last Modified:||20 Jul 2016 01:19|
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