一组具有反黄铜矿结构的假想化合物 Mg2NA（A = F、Cl、Br、I）的结构和化学键的 Ab Initio 研究

IF 1.2 4区化学 Q4 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Structural Chemistry Pub Date : 2024-07-09 DOI:10.1134/s0022476624060076

V. S. Timofeev, A. B. Gordienko

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引用次数: 0

摘要

摘要研究了一组具有反黄铜矿结构的假想化合物 Mg2NA（A = F、Cl、Br、I）。确定了所有化合物在第一布里渊区所有高对称点的优化几何形状、结构和带谱组成。利用电子密度分布、电子定位函数和万尼尔函数对化学键进行了定性和定量分析。

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Ab Initio Study of the Structure and Chemical Bonding of a Group of Hypothetical Compounds Mg2NA (A = F, Cl, Br, I) with Antichalcopyrite Structure

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Ab Initio Study of the Structure and Chemical Bonding of a Group of Hypothetical Compounds Mg2NA (A = F, Cl, Br, I) with Antichalcopyrite Structure

Abstract

A group of hypothetical compounds Mg₂NA (A = F, Cl, Br, I) with the antichalcopyrite structure is considered. Optimized geometries, structures and compositions of the band spectra at all high-symmetry points of the first Brillouin zone are determined for all compounds. A qualitative and quantitative analysis of chemical bonds is performed using electron density distributions, the electron localization function, and Wannier functions.

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来源期刊

Journal of Structural Chemistry 化学-无机化学与核化学

CiteScore

1.60

自引率

12.50%

发文量

142

审稿时长

8.3 months

期刊介绍： Journal is an interdisciplinary publication covering all aspects of structural chemistry, including the theory of molecular structure and chemical bond; the use of physical methods to study the electronic and spatial structure of chemical species; structural features of liquids, solutions, surfaces, supramolecular systems, nano- and solid materials; and the crystal structure of solids.