填充在双层扭曲石墨烯之间的氩纳米团簇:分子动力学模拟

IF 1.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY
Shuwen Cui, Yulin Wu, Shuangshuang Hui, Qiang Li, Weiwei Liu
{"title":"填充在双层扭曲石墨烯之间的氩纳米团簇:分子动力学模拟","authors":"Shuwen Cui, Yulin Wu, Shuangshuang Hui, Qiang Li, Weiwei Liu","doi":"10.1149/2162-8777/ad2e1a","DOIUrl":null,"url":null,"abstract":"In 2004, graphene was discovered by Novoselov and Geim. With the development of technology,twisted bilayer graphene (tBLG) has become a hot research topic. On the basis of predecessors, we further study the confined spaces between twisted bilayer graphene. The interlayer spacing between them is expected to modify properties of atoms and molecules confined at the atomic interfaces. The effects of twist angle, interlayer spacing of the tBLG and temperature (20 K–70 K) on the equilibrium structure of argon cluster are systematically studied by means of molecular dynamics simulation with the tBLG being considered to be fixed. As the interlayer spacings of tBLGs with different twist angles increase at a fixed temperature 20 K, the equilibrium structures of the argon cluster transform from a monoatomic layer to multilayer structure. For different twist angles at the fixed interlayer spacing, the structures of the argon cluster gradually form periodic pattern (similar to moiré pattern). The effects of temperature and non-equiliblium suddenly heating process on the structures of argon clusters between tBLGs are also studied by molecular dynamics simulation. Our results may provide a theoretical support for the preparation of new carbon-based intercalated composites and the application of graphene.","PeriodicalId":11496,"journal":{"name":"ECS Journal of Solid State Science and Technology","volume":"54 1","pages":""},"PeriodicalIF":1.8000,"publicationDate":"2024-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Argon Nanocluster Filled Between Twisted Bilayer Graphene: Molecular Dynamics Simulation\",\"authors\":\"Shuwen Cui, Yulin Wu, Shuangshuang Hui, Qiang Li, Weiwei Liu\",\"doi\":\"10.1149/2162-8777/ad2e1a\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In 2004, graphene was discovered by Novoselov and Geim. With the development of technology,twisted bilayer graphene (tBLG) has become a hot research topic. On the basis of predecessors, we further study the confined spaces between twisted bilayer graphene. The interlayer spacing between them is expected to modify properties of atoms and molecules confined at the atomic interfaces. The effects of twist angle, interlayer spacing of the tBLG and temperature (20 K–70 K) on the equilibrium structure of argon cluster are systematically studied by means of molecular dynamics simulation with the tBLG being considered to be fixed. As the interlayer spacings of tBLGs with different twist angles increase at a fixed temperature 20 K, the equilibrium structures of the argon cluster transform from a monoatomic layer to multilayer structure. For different twist angles at the fixed interlayer spacing, the structures of the argon cluster gradually form periodic pattern (similar to moiré pattern). The effects of temperature and non-equiliblium suddenly heating process on the structures of argon clusters between tBLGs are also studied by molecular dynamics simulation. Our results may provide a theoretical support for the preparation of new carbon-based intercalated composites and the application of graphene.\",\"PeriodicalId\":11496,\"journal\":{\"name\":\"ECS Journal of Solid State Science and Technology\",\"volume\":\"54 1\",\"pages\":\"\"},\"PeriodicalIF\":1.8000,\"publicationDate\":\"2024-03-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"ECS Journal of Solid State Science and Technology\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1149/2162-8777/ad2e1a\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"ECS Journal of Solid State Science and Technology","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1149/2162-8777/ad2e1a","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

摘要

2004 年,Novoselov 和 Geim 发现了石墨烯。随着技术的发展,扭曲双层石墨烯(twisted bilayer graphene,tBLG)成为研究热点。在前人的基础上,我们进一步研究了扭曲双层石墨烯之间的封闭空间。它们之间的层间距有望改变原子和分子在原子界面上的约束特性。在 tBLG 被认为是固定的情况下,我们通过分子动力学模拟系统地研究了扭曲角度、tBLG 层间距和温度(20 K-70 K)对氩簇平衡结构的影响。在 20 K 的固定温度下,随着具有不同扭转角的 tBLG 层间距的增加,氩簇的平衡结构从单原子层转变为多层结构。对于固定层间距下的不同扭转角,氩簇的结构逐渐形成周期性图案(类似摩尔纹)。分子动力学模拟还研究了温度和非平衡骤然加热过程对 tBLG 间氩簇结构的影响。我们的研究结果可为新型碳基插层复合材料的制备和石墨烯的应用提供理论支持。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Argon Nanocluster Filled Between Twisted Bilayer Graphene: Molecular Dynamics Simulation
In 2004, graphene was discovered by Novoselov and Geim. With the development of technology,twisted bilayer graphene (tBLG) has become a hot research topic. On the basis of predecessors, we further study the confined spaces between twisted bilayer graphene. The interlayer spacing between them is expected to modify properties of atoms and molecules confined at the atomic interfaces. The effects of twist angle, interlayer spacing of the tBLG and temperature (20 K–70 K) on the equilibrium structure of argon cluster are systematically studied by means of molecular dynamics simulation with the tBLG being considered to be fixed. As the interlayer spacings of tBLGs with different twist angles increase at a fixed temperature 20 K, the equilibrium structures of the argon cluster transform from a monoatomic layer to multilayer structure. For different twist angles at the fixed interlayer spacing, the structures of the argon cluster gradually form periodic pattern (similar to moiré pattern). The effects of temperature and non-equiliblium suddenly heating process on the structures of argon clusters between tBLGs are also studied by molecular dynamics simulation. Our results may provide a theoretical support for the preparation of new carbon-based intercalated composites and the application of graphene.
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
ECS Journal of Solid State Science and Technology
ECS Journal of Solid State Science and Technology MATERIALS SCIENCE, MULTIDISCIPLINARY-PHYSICS, APPLIED
CiteScore
4.50
自引率
13.60%
发文量
455
期刊介绍: The ECS Journal of Solid State Science and Technology (JSS) was launched in 2012, and publishes outstanding research covering fundamental and applied areas of solid state science and technology, including experimental and theoretical aspects of the chemistry and physics of materials and devices. JSS has five topical interest areas: carbon nanostructures and devices dielectric science and materials electronic materials and processing electronic and photonic devices and systems luminescence and display materials, devices and processing.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信