{"title":"碳纳米管能量对管径的依赖:轨道自由模拟","authors":"","doi":"10.33140/jamser.04.04.03","DOIUrl":null,"url":null,"abstract":"A full-electron orbital free modeling method, developed in the framework of the density functional theory, was used for calculation of the binding energy. Nanotubes of limited lengths with the armchair ends were investigated. The tube diameter (D) was varied from 0.68 nm up to 1.50 nm; numbers of included atoms were changed from 80 up to 320. The binding energy minimum was found at D ≈ 1 nm in accordance with experimental data.","PeriodicalId":362832,"journal":{"name":"Journal of Applied Material Science & Engineering Research","volume":"18 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2020-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Dependence of Energy of Carbon Nanotubes on Tube Diameter: Orbital Free Simulations\",\"authors\":\"\",\"doi\":\"10.33140/jamser.04.04.03\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"A full-electron orbital free modeling method, developed in the framework of the density functional theory, was used for calculation of the binding energy. Nanotubes of limited lengths with the armchair ends were investigated. The tube diameter (D) was varied from 0.68 nm up to 1.50 nm; numbers of included atoms were changed from 80 up to 320. The binding energy minimum was found at D ≈ 1 nm in accordance with experimental data.\",\"PeriodicalId\":362832,\"journal\":{\"name\":\"Journal of Applied Material Science & Engineering Research\",\"volume\":\"18 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2020-10-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Applied Material Science & Engineering Research\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.33140/jamser.04.04.03\",\"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 Applied Material Science & Engineering Research","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.33140/jamser.04.04.03","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Dependence of Energy of Carbon Nanotubes on Tube Diameter: Orbital Free Simulations
A full-electron orbital free modeling method, developed in the framework of the density functional theory, was used for calculation of the binding energy. Nanotubes of limited lengths with the armchair ends were investigated. The tube diameter (D) was varied from 0.68 nm up to 1.50 nm; numbers of included atoms were changed from 80 up to 320. The binding energy minimum was found at D ≈ 1 nm in accordance with experimental data.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
