GEOMETRIC ANALYSIS OF THE MODELS OF SULFUR (S8)х MOLECULAR NANOCLUSTERS IN COMPUTER EXPERIMENT
V. G. Rau, K. V. Skvortsov, K. A. Potekhin, A. V. Maleev
Keywords: Voronoi-Dirichlet partitions, sectorial layer-by-layer growth, molecular clusters, nanostructures, coordination spheres
Pages: 781-786
Abstract
A version of a computer nanoscope is proposed for single crystals with the known atomic structure for a detailed analysis of surface coordination bonds forming on nanosized nuclei due to the intermolecular interaction. Different stages of the study of rhombic and monoclinic sulfur (from the atomic/molecular structure on the first stage to the model packing growth polyhedra on the final stage) are analyzed. The calculation results of the coordination numerical sequences revealed in the computer experiment when the coordination spheres are filled with S8 molecules with the formation of rather large molecular clusters with a size of about 10 nm or more are presented.
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