{"title":"(AgBr)n (n≤6)结构与性质的DFT研究","authors":"Yue-Hong Yin, Hong-Shan Chen, Yan Song","doi":"10.1016/j.theochem.2010.08.002","DOIUrl":null,"url":null,"abstract":"<div><p>The stable structures of (AgBr)<em><sub>n</sub></em> (<em>n</em> <!-->⩽<!--> <!-->6) are optimized by using density functional method, and the basis set effect is also investigated. Our initial structures are the stable structures of (AgX)<em><sub>n</sub></em> (X<!--> <!-->=<!--> <!-->Cl, Br, I, <em>n</em> <!-->⩽<!--> <!-->6) obtained from the results of genetic algorithm. It is found that the most stable structures of (AgBr)<em><sub>n</sub></em> are planar rings for <em>n</em> <!-->⩽<!--> <!-->4 and three-dimensional structures for <em>n</em> <!-->><!--> <!-->4, with (AgBr)<sub>3</sub> the most stable one. For the ground state structures of (AgBr)<em><sub>n</sub></em>, the chemical bonds are studied and electronic structures also explored.</p></div>","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"959 1","pages":"Pages 30-34"},"PeriodicalIF":0.0000,"publicationDate":"2010-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.theochem.2010.08.002","citationCount":"6","resultStr":"{\"title\":\"The DFT study on the structures and properties of (AgBr)n (n ⩽ 6)\",\"authors\":\"Yue-Hong Yin, Hong-Shan Chen, Yan Song\",\"doi\":\"10.1016/j.theochem.2010.08.002\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The stable structures of (AgBr)<em><sub>n</sub></em> (<em>n</em> <!-->⩽<!--> <!-->6) are optimized by using density functional method, and the basis set effect is also investigated. Our initial structures are the stable structures of (AgX)<em><sub>n</sub></em> (X<!--> <!-->=<!--> <!-->Cl, Br, I, <em>n</em> <!-->⩽<!--> <!-->6) obtained from the results of genetic algorithm. It is found that the most stable structures of (AgBr)<em><sub>n</sub></em> are planar rings for <em>n</em> <!-->⩽<!--> <!-->4 and three-dimensional structures for <em>n</em> <!-->><!--> <!-->4, with (AgBr)<sub>3</sub> the most stable one. For the ground state structures of (AgBr)<em><sub>n</sub></em>, the chemical bonds are studied and electronic structures also explored.</p></div>\",\"PeriodicalId\":16419,\"journal\":{\"name\":\"Journal of Molecular Structure-theochem\",\"volume\":\"959 1\",\"pages\":\"Pages 30-34\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2010-11-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/j.theochem.2010.08.002\",\"citationCount\":\"6\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Structure-theochem\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0166128010005099\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Structure-theochem","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0166128010005099","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 6
摘要
利用密度泛函方法对(AgBr)n (n≤6)的稳定结构进行了优化，并对基集效应进行了研究。我们的初始结构是由遗传算法得到的(AgX)n (X = Cl, Br, I, n≤6)的稳定结构。发现(AgBr)n最稳定的结构是n≤4的平面环和n >的三维结构;4、以(AgBr)3最稳定的一种。对于(AgBr)n的基态结构，研究了其化学键和电子结构。
The DFT study on the structures and properties of (AgBr)n (n ⩽ 6)
The stable structures of (AgBr)n (n ⩽ 6) are optimized by using density functional method, and the basis set effect is also investigated. Our initial structures are the stable structures of (AgX)n (X = Cl, Br, I, n ⩽ 6) obtained from the results of genetic algorithm. It is found that the most stable structures of (AgBr)n are planar rings for n ⩽ 4 and three-dimensional structures for n > 4, with (AgBr)3 the most stable one. For the ground state structures of (AgBr)n, the chemical bonds are studied and electronic structures also explored.
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