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

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

Content Provider	Springer Nature Link
Author	Feng, Yutong Yang, Jucai Liu, Yuming
Copyright Year	2016
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 PrSi n (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 PrSi n 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 PrSi n − (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.
Starting Page	1
Ending Page	12
Page Count	12
File Format	PDF
ISSN	1432881X
Journal	Theoretical Chemistry Accounts
Volume Number	135
Issue Number	12
e-ISSN	14322234
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2016-11-02
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	PrSi n Ground state structures Electron affinities Charge transfer Magnetic moment Theoretical and Computational Chemistry Inorganic Chemistry Organic Chemistry Physical Chemistry Atomic/Molecular Structure and Spectra
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry

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