NanoPDF64: software package for theoretical calculation and quantitative real-space analysis of powder diffraction data of nanocrystals

NanoPDF64 is a tool designed for structural analysis of nanocrystals based on examination of powder diffraction data with application of real-space analysis. The program allows for fast building of models of nanocrystals consisting of up to several hundred thousand atoms with either cubic or hexagonal close packed structure. The nanocrystal structure may be modified by introducing stacking faults, density modulation waves (i.e. the core–shell model) and thermal atomic vibrations. The program calculates diffraction patterns and, by Fourier transform, the reduced pair distribution functions G(r) for the models. Experimental G(r)s may be quantitatively analyzed by least-squares fitting with an analytical formula.