Application of X-ray Powder Diffraction to Nano-materials - Determination of the Atomic Structure of Nanocrystals with Relaxed and Strained Surfaces

The applicability of standard methods for the evaluation of powder diffraction data of nano-size crystallites is analyzed. Based on theoretical considerations, it is shown that deviations of the structure of small particles from the Bragg approximation on an infinite crystal lattice leads to significant differences in the diffraction patterns, which may lead to an erroneous interpretation of the experimental results. An alternative evaluation of the diffraction data of nano-particles, based on the so-called "apparent lattice parameter", alp , is proposed. Based on this method, it is shown that real nano-crystals constitute a complex, heterogeneous multi-phase structure.