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Title: Photoelectron spectra and structure of the Mn{sub n}{sup −} anions (n = 2–16)

Photoelectron spectra of the Mn{sub n}{sup −} anion clusters (n = 2–16) are obtained by anion photoelectron spectroscopy. The electronic and geometrical structures of the anions are computed using density functional theory with generalized gradient approximation and a basis set of triple-ζ quality. The electronic and geometrical structures of the neutral Mn{sub n} clusters have also been computed to estimate the adiabatic electron affinities. The average absolute difference between the computed and experimental vertical detachment energies of an extra electron is about 0.2 eV. Beginning with n = 6, all lowest total energy states of the Mn{sub n}{sup −} anions are ferrimagnetic with the spin multiplicities which do not exceed 8. The computed ionization energies of the neutral Mn{sub n} clusters are in good agreement with previously obtained experimental data. According to the results of our computations, the binding energies of Mn atoms are nearly independent on the cluster charge for n > 6 and possess prominent peaks at Mn{sub 13} and Mn{sub 13}{sup −} in the neutral and anionic series, respectively. The density of states obtained from the results of our computations for the Mn{sub n}{sup −} anion clusters show the metallic character of the anion electronic structures.
Authors:
;  [1] ;  [2] ;  [3] ; ; ;  [4]
  1. Department of Physics, Florida A&M University, Tallahassee, Florida 32307 (United States)
  2. College of Engineering and Science, Louisiana Tech University, Ruston, Louisiana 71272 (United States)
  3. Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306 (United States)
  4. Departments of Chemistry and Materials Science, Johns Hopkins University, Baltimore, Maryland 21218 (United States)
Publication Date:
OSTI Identifier:
22493458
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 4; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; AFFINITY; ANIONS; ATOMIC CLUSTERS; ATOMS; BINDING ENERGY; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; ELECTRONIC STRUCTURE; ELECTRONS; ENERGY LEVELS; EV RANGE; IONIZATION; MANGANESE; MULTIPLICITY; PHOTOELECTRON SPECTROSCOPY; SPIN