Computer-simulated diamond/graphite structure based on the diffraction pattern

Abstract

Theoretical diffraction patterns have been computed with the use of a known spatial structure of a spherical two-phase nanocrystal particle consisting of a diamond core and an outer graphite shell. This approach not only allowed direct determination of the structure of nanosized crystals but also revealed more exactly its minor details, namely, the effect of the interface (distances between outer diamond core atoms and inner graphite shell atoms) on the diffraction of two-phase nanoparticles.