Geometric structure, electron-energy spectrum, and growth of anionic scandium-silicon clusters ScSin- (n = 6–20)

Abstract

Results of the geometric structure optimization and calculated electron spectra of anion ScSin− clusters (n = 6–20) are presented. Calculations were carried out within the density functional theory framework. Real geometric structures of ScSin− clusters were established by the comparison of calculated and known experimental data. Formation of stable endohedral clusters is possible for n≥14, for clusters with smaller number of silicon atoms exohedral or longitudinal structures are preferable.