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The Journal of Chemical Physics





DOI of Original Publication



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October 2015


The electronic and geometrical structures of the M 12 and M 13 clusters where M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn along with their singly negatively and positively charged ions are studied using all-electron density functional theory within the generalized gradient approximation. The geometries corresponding to the lowest total energy states of singly and negatively charged ions of V13, Mn12, Co12, Ni 13, Cu 13, Zn 12, and Zn 13 are found to be different from the geometries of the corresponding neutral parents. The computed ionizationenergies of the neutrals, vertical electron detachment energies from the anions, and energies required to remove a single atom from the M 13 and M 13 + clusters are in good agreement with experiment. The change in a total spin magnetic moment of the cation or anion with respect to a total spin magnetic moment of the corresponding neutral is consistent with the one-electron model in most cases, i.e., they differ by ±1.0 μ B. Exceptions are found only for Sc12 , Ti12 +, Mn12 , Mn12 +, Fe12 , Fe13 +, and Co12 +.


Gutsev, G. L., Weatherford, C. W., & Belay, K. G., et al. An all-electron density functional theory study of the structure and properties of the neutral and singly charged M-12 and M-13 clusters: M = Sc-Zn. The Journal of Chemical Physics, 138, 164303 (2013). Copyright © 2013 American Institute of Physics.

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