Related Experiment Video
Updated: May 14, 2026
08:55
Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Structure and properties of Mn4Cl9: an antiferromagnetic binary hyperhalogen.
Yawei Li1, Shunhong Zhang, Qian Wang
1Center for Applied Physics and Technology, College of Engineering, Peking University, Beijing 100871, China.
The Journal of Chemical Physics
|February 15, 2013
Summary
Researchers discovered Mn(4)Cl(9), a novel binary hyperhalogen. This manganese chloride cluster exhibits a high vertical detachment energy (VDE), opening new avenues for advanced materials.
Area of Science:
- Materials Science
- Computational Chemistry
- Quantum Chemistry
Background:
- Superhalogens are anionic species with exceptionally high electron affinities.
- Manganese trichloride (MnCl3) is a known superhalogen with a vertical detachment energy (VDE) of 5.27 eV.
- Hyperhalogens represent a higher tier of electron affinity beyond superhalogens.
Purpose of the Study:
- To investigate the structure and electronic properties of the Mn(4)Cl(9) anion.
- To explore Mn(4)Cl(9) as a potential hyperhalogen and its VDE.
- To assess the potential of Mn(4)Cl(9) as a building block for novel high-VDE materials.
Main Methods:
- Density functional theory (DFT) calculations were employed to model the Mn(4)Cl(9) anion structure.
- Vertical Detachment Energy (VDE) calculations were performed for Mn(4)Cl(9) and related species.
- Magnetic properties of the anionic clusters were investigated.
Main Results:
- The Mn(4)Cl(9) anion features a central Mn atom surrounded by three MnCl(3) units, forming a hyperhalogen.
- Calculated VDE for Mn(4)Cl(9) anion is 6.76 eV, exceeding that of MnCl(3) anion.
- Mn(4)Cl(9) is the first identified hyperhalogen composed of only two elements and can be used to create molecules with even higher VDEs, such as Li[Mn(MnCl(3))(3)](2) with a VDE of 7.26 eV.
Conclusions:
- Mn(4)Cl(9) represents a significant discovery as a novel binary hyperhalogen.
- This finding offers new strategies for synthesizing materials with exceptionally high electron affinities.
- The antiferromagnetic nature of these clusters suggests potential applications in spintronics.
Related Concept Videos
02:42Valence Bond Theory
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
03:02Colors and Magnetism
Color in Coordination Complexes
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human eye.
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human eye.
02:42Ionic Crystal Structures
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
02:37Metallic Solids
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability. Many...
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability. Many...
02:28Electronic Structure of Atoms
An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum numbers: n, l, ml, and...
03:01Halogens
Group 17 elements, known as halogens, are nonmetals. At room temperature, fluorine and chlorine are gases, bromine is a liquid, and iodine a solid. Astatine is a highly unstable radioactive element, so currently, most of its properties are unknown due to its short half-life. Tennessine is a synthetic element also predicted to be in this group.