The interatomic vector’s method, algorithms, and programs for the solution of atomic structure of nanoclusters in crystal

A calculation technique and corresponding algorithms have been developed using the formalism of Fourier transform of finite functions. A software package for obtaining distributions of cluster interatomic vectors from diffuse X-ray scattering has been written and debugged. The programs were checked on a 30-atom cluster [CdTb3F26]. The attempts to obtain experimental data on a single crystal with nanoclusters using an Xcalibur S diffractometer (Oxford Diffraction) with a coordinate CCD detector were no success. The standard diffractometer software contains errors that lead to incorrect results upon the reconstruction of the distribution of diffuse scattering from different runs. These errors are of little importance when Bragg peaks are processed.