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

Abstract

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 $n\phantom{\rule{0.2em}{0ex}}\mathrm{log}\phantom{\rule{0.2em}{0ex}}n$, rather than the current ${n}^{3}$ or ${n}^{2}$, 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 ${\mathrm{C}}_{60}$ molecules adsorbed on a $\mathrm{Cu}(111)$ 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.