Application of computer simulation for research of spatial structure, growth, and electronic properties of zero-dimensional structures on example of silicon-niobium anionic clusters

Abstract

The results of geometric structure optimization and calculated electron spectra of anion clusters NbSin− (n = 6 − 18) are presented. The calculations were carried out in the terms of density functional theory. Real geometric structures of NbSin− clusters were established by the comparison of calculated and known experimental data. On the basis of the optimized geometries, energetic properties are calculated for the most stable isomers of clusters, including the average binding energy, fragmentation energy, and the second-order difference of energy. The mechanism of cluster formation is considered.