Computer Models of Nanoparticles Inclusive of Hybrid Ones

摘要

In our investigation we have examined the diffraction details, reasons for reflection broadening from nanoparticles, shift of reflections and appearance of additional reflections as compared with similar reflections of polycrystals. Understanding of these features is achieved via computer models of building units for nanoparticles. They can be spherical, hollow spherical, non-spherical, hybrid (core-shell) spherical particles and also icosahedrons constructed from tetrahedrons. Creation of the computer models is presented and their different projections and occurrence of interface (bonding between core and shell atoms) can be viewed on the PC display. The reality of interface is supported by interference in diffraction patterns which occurs at roughly equal number of atoms in the core and shell.rnExperimental diffraction patterns from detonation nanodiamonds (DNDs) compared with theoretically computed accordingly to the proposed models are presented. There are studied nanodiamonds with respect to the reflection positions and their diffraction profile, and spherical hybrid nanodiamonds consisting of the diamond core and graphite shell. Model for a hypothetical spherical hybrid nanoparticle consisting of the diamond core and glycine shell and its theoretical diffraction pattern are also presented.rnOriginal ideas in the present study are a complex of the programs for creation of computer models; a set of structural units for nanoparticles; observing of interface, compliance with the topology and complementarities of chemical bonds according to current notion of the pair potential of interatomic interaction.