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Theory of low-energy electron diffraction for nanomaterials—subclusters, automated searches
Journal of Physics Condensed Matter (2008)
  • G M Gavaza, Department of Physics and Materials Science, City University of Hong Kong, Hong Kong
  • Z X Yu, Department of Physics and Materials Science, City University of Hong Kong, Hong Kong
  • M. A. Van Hove, Department of Physics and Materials Science, City University of Hong Kong, Hong Kong
  • S Y Tong, Department of Physics and Materials Science, City University of Hong Kong, Hong Kong
Abstract
To enable the determination of detailed structures of nanomaterials, we have previously made the theory of low-energy electron diffraction (LEED) much more efficient for complex and disordered systems, calling it NanoLEED: our cluster approach speeds up the computation to scale as n log n, rather than the standard n3 or n2 , with n the number of atoms, for example. Strong multiple scattering may occasionally cause poor convergence: this is solved here by treating all scattering within subclusters of a few atoms (e.g. a SiHnnlog3n2n3 group) with accurate matrix inversion. For the structure determination of complex nanostructures, an efficient search method is also essential: for that purpose a modified version of tensor LEED is here adapted to nanostructures, and called NanoTensorLEED.
Disciplines
Publication Date
2008
DOI
10.1088/0953-8984/20/30/304202
Citation Information
G M Gavaza, Z X Yu, M. A. Van Hove and S Y Tong. "Theory of low-energy electron diffraction for nanomaterials—subclusters, automated searches" Journal of Physics Condensed Matter Vol. 20 Iss. 30 (2008) ISSN: 1361648X
Available at: http://works.bepress.com/mavanhove/88/