Document Type


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Journal/Book/Conference Title

The Journal of Chemical Physics





DOI of Original Publication



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October 2015


Using density functional theory with hybrid exchange-correlation potential, we have calculated the geometrical and electronic structure, relative stability, and electron affinities of MnX ncompounds (n = 1–6) formed by a Mn atom and halogen atoms X = F, Cl, and Br. Our objective is to examine the extent to which the Mn–X interactions are similar and to elucidate if/how the half-filled 3d-shell of a Mn atom participates in chemical bonding as the number of halogen atoms increases. While the highest oxidation number of the Mn atom in fluorides is considered to be +4, the maximum number of halogen atoms that can be chemically attached in the MnX n anions is 6 for X = F, 5 for X = Cl, and 4 for X = Br. The MnCl n and MnBr n neutrals are superhalogens for n ≥ 3, while the superhalogen behavior of MnF n begins with n = 4. These results are explained to be due to the way different halogen atoms interact with the 3d electrons of Mn atom.


Pradhan, K., Gutsev, G. L., & Weatherford, C. A., et al. Interactions of a Mn atom with halogen atoms and stability of its half-filled 3d-shell. The Journal of Chemical Physics, 134, 234311 (2011). Copyright © 2011 American Institute of Physics.

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