Structure and properties of Mn4Cl9: An antiferromagnetic binary hyperhalogen

Authors

Yawei Li, Peking University
Shunhong Zhang, Peking University
Qian Wang, Virginia Commonwealth University, Peking UniversityFollow
Puru Jena, Virginia Commonwealth UniversityFollow

Document Type

Article

Original Publication Date

2013

Journal/Book/Conference Title

The Journal of Chemical Physics

Volume

138

Issue

5

DOI of Original Publication

10.1063/1.4776217

Comments

Originally published at https://dx.doi.org/10.1063/1.4776217

Date of Submission

October 2015

Abstract

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.

Rights

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.

Is Part Of

VCU Physics Publications