Theory of low-energy electron diffraction for nanomaterials-subclusters, automated searches

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 nlogn, 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 SiH3 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