Theory of low-energy electron diffraction for detailed structural determination of nanomaterials: Ordered structures

To enable the determination of detailed structures of nanomaterials, we extend the theory of low-energy electron diffraction (LEED) to become more efficient for complex and disordered systems. Our new cluster approach speeds up the computation to scale as n log n, rather than the current n3 or n2, with n the number of atoms, for example, making nanostructures accessible. Experimental methods to measure LEED data already exist or have been proposed. Potential application to ordered nanoparticles are illustrated here for C60 molecules adsorbed on a Cu(111) surface, with and without coadsorbed metal atoms, as well as for adsorbed carbon nanotubes. These demonstrate sensitivity to important structural features such as size and deformation of the nanostructures. © 2007 The American Physical Society.