Study on the structures and properties of praseodymium-doped silicon clusters PrSi n (n = 3–9) and their anions with density functional schemes

Abstract

The equilibrium geometries and properties such as adiabatic electron affinities (AEAs), simulated photoelectron spectra (PES), dissociation energies, relative stabilities, HOMO–LUMO gaps, charges transfer, and magnetic moments of PrSin (n = 3–9) and their anions have been made a detailed study by means of the ABCluster global search technique combined with density functional methods. The structure optimization is carried out with three exchange correlation functionals (B3LYP, PBE0, and mPW2PLYP). The ground state structures predicted by mPW2PLYP are thought to be trustworthy. The experimental PES of PrSi4− is reassigned in light of the theoretical results, and the experimental AEAs of 2.0 ± 0.1 eV are obtained. The mPW2PLYP AEAs of PrSin are in excellent agreement with the experimental values. The average absolute deviations from experiment are only 0.05 eV, and the maximum deviations are 0.10 eV. The accordance between the experimental PES and the theoretical simulations indicates that the ground state structures of PrSin− (n = 4–9) are trustworthy. Doping Pr atom to Sin (n = 3–9) clusters raises the photochemical sensitivity. A large proportion of the total magnetic moments for all of these species are contributed by Pr atom.