单壁碳纳米管中AgI|Si3O6复合纳米材料的计算机模拟

IF 0.6 4区材料科学 Q4 CRYSTALLOGRAPHY

Crystallography Reports Pub Date : 2025-05-05 DOI:10.1134/S1063774524601837

A. V. Petrov, I. V. Murin, A. K. Ivanov-Schitz

{"title":"单壁碳纳米管中AgI|Si3O6复合纳米材料的计算机模拟","authors":"A. V. Petrov, I. V. Murin, A. K. Ivanov-Schitz","doi":"10.1134/S1063774524601837","DOIUrl":null,"url":null,"abstract":"The heteronanostructures formed upon filling single-wall (12,12) armchair nanotubes with silver iodide and silicon oxide nanoparticles have been simulated by the molecular dynamics method. The results of the computer simulation show that the formation of stable internal nanocomposites with inclusions of AgI and silicon oxide clusters of different configuration is possible in these tubes. The linear and planar Si3O6 clusters differently affect the mobility of silver ions in the complicated AgI|Si3O6@SWCNT heteronanostructures under study.","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"70 1","pages":"110 - 115"},"PeriodicalIF":0.6000,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Computer Simulation of AgI|Si3O6 Complex Nanocomposites in Single-Wall Carbon Nanotubes\",\"authors\":\"A. V. Petrov, I. V. Murin, A. K. Ivanov-Schitz\",\"doi\":\"10.1134/S1063774524601837\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The heteronanostructures formed upon filling single-wall (12,12) armchair nanotubes with silver iodide and silicon oxide nanoparticles have been simulated by the molecular dynamics method. The results of the computer simulation show that the formation of stable internal nanocomposites with inclusions of AgI and silicon oxide clusters of different configuration is possible in these tubes. The linear and planar Si3O6 clusters differently affect the mobility of silver ions in the complicated AgI|Si3O6@SWCNT heteronanostructures under study.\",\"PeriodicalId\":527,\"journal\":{\"name\":\"Crystallography Reports\",\"volume\":\"70 1\",\"pages\":\"110 - 115\"},\"PeriodicalIF\":0.6000,\"publicationDate\":\"2025-05-05\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Crystallography Reports\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://link.springer.com/article/10.1134/S1063774524601837\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Crystallography Reports","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1134/S1063774524601837","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}

引用次数: 0

摘要

用分子动力学方法模拟了碘化银和氧化硅纳米颗粒填充单壁（12,12）扶手状纳米管后形成的杂电结构。计算机模拟结果表明，在这些管中可以形成稳定的内部纳米复合材料，其中包含不同构型的AgI和氧化硅团簇。线性和平面Si3O6团簇对复杂AgI|Si3O6@SWCNT异质纳米结构中银离子迁移率的影响不同。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Computer Simulation of AgI|Si3O6 Complex Nanocomposites in Single-Wall Carbon Nanotubes

查看原文本刊更多论文

Computer Simulation of AgI|Si3O6 Complex Nanocomposites in Single-Wall Carbon Nanotubes

The heteronanostructures formed upon filling single-wall (12,12) armchair nanotubes with silver iodide and silicon oxide nanoparticles have been simulated by the molecular dynamics method. The results of the computer simulation show that the formation of stable internal nanocomposites with inclusions of AgI and silicon oxide clusters of different configuration is possible in these tubes. The linear and planar Si₃O₆ clusters differently affect the mobility of silver ions in the complicated AgI|Si₃O₆@SWCNT heteronanostructures under study.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Crystallography Reports 化学-晶体学

CiteScore

1.10

自引率

28.60%

发文量

审稿时长

4-8 weeks

期刊介绍： Crystallography Reports is a journal that publishes original articles short communications, and reviews on various aspects of crystallography: diffraction and scattering of X-rays, electrons, and neutrons, determination of crystal structure of inorganic and organic substances, including proteins and other biological substances; UV-VIS and IR spectroscopy; growth, imperfect structure and physical properties of crystals; thin films, liquid crystals, nanomaterials, partially disordered systems, and the methods of studies.