Thorough search analysis of extended x-ray absorption fine structure data for complex molecules and nanomaterials applications

Abstract

Extended X-ray absorption fine structure (EXAFS) plays an important role in the surface science and nanotechnology to characterize the non-crystalline materials. However, the conventional analytical way—curve fitting (CF) analysis—has the problems when EXAFS is applied to the complex system. We propose a thorough search (TS) method to solve these problems. In the TS analysis, the structural parameters regarded as a point P were surveyed thoroughly over a certain range. The goodness of fit was evaluated by R-factor. All P with R-factors less than a certain value were accepted. The accepted points P made a domain in which it was assumed that all points P in the domain should occur with equal probability and consequently their averages were used as representative structural parameters. We analyzed Mo K-edge EXAFS data for molybdenum oxide (α-MoO₃) using the TS method. The feasibility and advantages of the TS method were compared with the other methods.