Original Publication Date
The Journal of Chemical Physics
DOI of Original Publication
Date of Submission
Calculations based on density functional theory show that the structure of Mn4Cl9 anion is that of a Mn atom at the core surrounded by three MnCl3 moieties. Since Mn is predominantly divalent and MnCl3 is known to be a superhalogen with a vertical detachment energy (VDE) of 5.27 eV, Mn4Cl9 can be viewed as a hyperhalogen with the formula unit Mn(MnCl3)3. Indeed, the calculated VDE of Mn4Cl9 anion, namely 6.76 eV, is larger than that of MnCl3 anion. More importantly, unlike previously discovered hyperhalogens, Mn4Cl9 is the first such hyperhalogen species composed of only two constituent atoms. We further show that Mn4Cl9 can be used as a ligand to design molecules with even higher VDEs. For example, Li[Mn(MnCl3)3]2 anion has a VDE of 7.26 eV. These negatively charged clusters are antiferromagnetic with most of themagnetic moments localized at the Mn sites. Our studies show new pathways for creating binary hyperhalogens.
Li, Y., Zhang, S., & Wang, Q., et al. Structure and properties of Mn4Cl9: An antiferromagnetic binary hyperhalogen. The Journal of Chemical Physics, 138, 054309 (2013). Copyright © 2013 American Institute of Physics.
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VCU Physics Publications