Study on structural growth behavior and simulated photoelectron spectroscopy of Sc2Sin(0,−1) (n ≤ 8) clusters using G4(MP2) theory

Abstract

The lowest energy structures and of Sc2Sin (n ≤ 8) and their anions were probed with the high level of G4(MP2) methods. The most stable structures of Sc2Sin(0,−1) clusters were predicted to belong to the substitutional types in this work. The simulated PES of the negatively charged ions, especially for Sc2Si5−, had good correspondence with the experimental spectrogram. The little differences between the calculated and experimental AEAs and VDEs may indicate that the most stable structures for Sc2Sin clusters reported were reliable. Analysis of dissociation energies revealed that the species of Sc2Sin possessed higher stability than ScSin clusters. The Sc atoms acted as electron donors for neutral and anionic Sc2Sin (n = 1–5); however, silicon clusters act as electron donors for anionic Sc2Si6− and Sc2Si7−. The investigation of charge transfer has shown that the dipole moments were all been weakened when the neutral Sc2Sin clusters received an additional electron with the exception of Sc2Si3− and Sc2Si8−. The dipole moments were 0 D for neutral Sc2Si3, Sc2Si8 and anionic Sc2Si4−, which in turn caused the nonpolar result.