Spatial Structure, Electron Energy Spectrum, and Growth of HfSin− Clusters (n = 6–20)

Abstract

The optimized spatial structure and calculated electronic spectra of anionic clusters HfSi_n⁻ (n = 6–20) are presented. The calculations have been performed by the density functional theory method. By comparing the calculated and available experimental data, the spatial structures of the clusters detected in the experiment have been determined. It has been established that the formation of endohedral structures begins with n = 12, when a stable structure of a prism encapsulating a hafnium atom is formed. Clusters with n = 12 and 16 have increased stability and are basic for the construction of clusters with a close number of silicon atoms.