Symmetry on Electronic Structure

A special issue of Symmetry (ISSN 2073-8994). This special issue belongs to the section "Chemistry: Symmetry/Asymmetry".

Deadline for manuscript submissions: closed (30 November 2023) | Viewed by 1429

Special Issue Editors


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Guest Editor
Department of Physics, Universite de Liege, Liege, Belgium
Interests: ferroelectric materials; multiferroic materials; magnetoelectric materials; ferrotoroidic materials; non-collinear magnets; new phenomena at the interface between the aforementioned systems

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Guest Editor
Physics and Astronomy Department, West Virginia University, Morgantown, WV, USA
Interests: computational materials science; electronic structure calculations; materials design and materials data mining

Special Issue Information

Dear Colleagues,

Symmetry is intrinsic to the universe and materials properties is not an exception of the rule.

Symmetry operations can be applied to materials, allowing to distinguish isotropic or anisotropic response or to provide preference over some of the degrees of freedom. While structural properties are very well accounted by the crystal group symmetries, the same concept for electronic structure is still under development, as we find that there are different electronic states depending on the crystal symmetry, relativistic effects, local atomic environments, etc. Electronic states in materials and molecules depend on the structure but also on many other factors such as dimensionality, ground or excited configuration, bonding type, etc. In periodic 3D or 2D solids, the electronic states are represented by the band structure, which are the main ingredient for many of the material properties, while in zero dimensional systems (i.e. molecules), the electronic states can be obtained from linear combination of atomic orbitals. In this issue, we want to invite the community to submit contributions on the effect of symmetries (internal or global degrees of freedom, time reversal, etc.) on the electronic structure of materials and molecules.

Dr. Eric Bousquet
Prof. Dr. Aldo Humberto Romero
Guest Editors

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Published Papers (1 paper)

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Research

9 pages, 1576 KiB  
Article
Is Pseudohalide CN a Real Halide? A General Symmetry Consideration
by Zhengbo Qin
Symmetry 2023, 15(7), 1329; https://doi.org/10.3390/sym15071329 - 29 Jun 2023
Viewed by 995
Abstract
Recently, in light of the significant attention devoted to pseudohalide CN and cyano radical CN physico-chemical property studies and superhalide behavior exploration in CN-ligated metal compounds, the photoelectron angular distribution nature of pseudohalide CN has been directly demonstrated via [...] Read more.
Recently, in light of the significant attention devoted to pseudohalide CN and cyano radical CN physico-chemical property studies and superhalide behavior exploration in CN-ligated metal compounds, the photoelectron angular distribution nature of pseudohalide CN has been directly demonstrated via the photoelectron velocity map imaging technique to be comparable to Cl. For the halide Cl, photoelectrons were observed at 266 nm (4.66 eV) to peak, perpendicular to the laser polarization associated with the detachment of p-orbital symmetry. For the analogous pseudohalide CN, photoelectrons were present at a peak in laser polarization at 266 nm, which can be explained as detachment from mainly atomic s-like orbital symmetry. Although both are often regarded as having the same high electron affinity and similarly strong chemical bonding capabilities to stabilize complexes, their photoelectron angular distributions are distinctly different, which indicates their intrinsically different electronic–structure symmetry (HOMO nature). The approach based on symmetry consideration in this work could be utilized to explain the photoelectron angular distributions of pseudohalide and classic halide ligands via the advanced photoelectron velocity map imaging tool. Full article
(This article belongs to the Special Issue Symmetry on Electronic Structure)
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