Efficient calculation of electron diffraction for the structural determination of nanomaterials

A critical advance in the technique of low-energy electron diffraction is presented and shown to enable determining detailed structures of nanomaterials, based on experimental methods that already exist or have been proposed. Our new cluster approach speeds up the computation to scale as nlogn, rather than the current n(3) or n(2), with n the number of atoms, for example. Applications are illustrated for C-60 molecules adsorbed on a Cu(111) surface, with and without coadsorbed metal atoms, exhibiting sensitivity to important structural features such as buckyball size and deformation.