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

Journal Article · Tue Jul 28 04:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4926943· OSTI ID:22493458

Weatherford, C. A. ^[1]; Ramachandran, B. R. ^[2]; Gutsev, L. G. ^[3]; Zheng, W. -J.; Thomas, O. C.

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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)

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.

• OSTI ID: 22493458
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 4 Vol. 143; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

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