期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 135, 期 12, 页码 -出版社
SPRINGER
DOI: 10.1007/s00214-016-2017-3
关键词
PrSin; Ground state structures; Electron affinities; Charge transfer; Magnetic moment
资金
- National Natural Science Foundation of China [21263010]
- Program for Innovative Research Team in Universities of Inner Mongolia Autonomous Region [NMGIRT-A1603]
- Inner Mongolia Natural Science Foundation [2015MS0216]
The equilibrium geometries and properties such as adiabatic electron affinities (AEAs), simulated photo-electron 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 Si-n (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.
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