{"title":"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","authors":"V. S. Timofeev, A. B. Gordienko","doi":"10.1134/S0022476624060076","DOIUrl":null,"url":null,"abstract":"<p>A group of hypothetical compounds Mg<sub>2</sub>N<i>A</i> (<i>A</i> = 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.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 6","pages":"1149 - 1158"},"PeriodicalIF":1.2000,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Ab Initio Study of the Structure and Chemical Bonding of a Group of Hypothetical Compounds Mg2NA (A = F, Cl, Br, I) with Antichalcopyrite Structure\",\"authors\":\"V. S. Timofeev, A. B. Gordienko\",\"doi\":\"10.1134/S0022476624060076\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>A group of hypothetical compounds Mg<sub>2</sub>N<i>A</i> (<i>A</i> = 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.</p>\",\"PeriodicalId\":668,\"journal\":{\"name\":\"Journal of Structural Chemistry\",\"volume\":\"65 6\",\"pages\":\"1149 - 1158\"},\"PeriodicalIF\":1.2000,\"publicationDate\":\"2024-07-09\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Structural Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1134/S0022476624060076\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, INORGANIC & NUCLEAR\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1134/S0022476624060076","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
Ab Initio Study of the Structure and Chemical Bonding of a Group of Hypothetical Compounds Mg2NA (A = F, Cl, Br, I) with Antichalcopyrite Structure
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.
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.
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