Polydispersity and EXAFS simulations

EXAFS is an important experimental technique for determining the local atomic structure of nanoclusters embedded in a bulk material. In practical cases, nanocluster samples do not contain homogeneous clusters of just one size, and the average cluster size is strongly influenced by the specific distribution of cluster sizes. Combinations of different cluster sizes might provide very similar results; this issue is called polydispersity. The goal of this study is to understand if there are any principal limitations for EXAFS studies related to polydispersity. Here a new approach based on EXAFS simulations followed by linear combination (LC) on EXAFS spectra is presented. The simulations were performed on pure Cu and binary Cu-Fe clusters. The main result of this study concerns the proof that polydispersity does not affect XAFS studies on nano-clusters within a size of up to 140 atoms.