...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of Applied Physics >Ab initio study of structural and electronic properties of lithium fluoride nanotubes
【24h】

Ab initio study of structural and electronic properties of lithium fluoride nanotubes

机译：AB Initio氟化锂纳米管结构和电子性能研究

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Ionic compounds exhibit great structural diversity that can be used for tailoring novel nanostructured materials with distinct technological applications. In particular, significant progress has been made in the development of inorganic nanotubes, where the introduction of polar chemical bonds dramatically affects their physical properties in comparison to their carbon-based analogs. In this work, we apply density functional theory methods combined with plane-wave basis sets and periodic boundary conditions to investigate structural and electronic properties of prototypical lithium fluoride nanotubes featuring armchair, zig-zag, and square sheet (SSNT) configurations. Our results indicate that the zig-zag nanotubes can be formed from the more stable SSNT structures by the application of a positive axial strain, where an upper value of 1.44eV for the activation energy is obtained. Furthermore, the zig-zag structures become more stable with the increasing nanotube radius, being merely 0.13 eV higher in energy than SSNT for the (10,0) case. All nanotubes investigated herein are insulators, with bandgap energies in the range of 8.33-8.59 eV for armchair and 7.91-8.54eV for SSNT configurations. The latter nanotubes have higher Young's modulus, and consequently greater stiffness, than the corresponding armchair analogs. The small strain energies computed for the SSNT and armchair nanotubes reveal their high stability, making them promising candidates for experimental realization.
机译：离子化合物具有巨大的结构多样性，可用于剪裁具有不同技术应用的新型纳米结构材料。特别地，在无机纳米管的发育中取得了显着进展，其中极性化学键的引入显着影响其物理性质与其基于碳的类似物相比。在这项工作中，我们应用密度泛函理论方法与平面波基集合和周期边界条件相结合，以研究扶手椅，锯齿和方形板（SSNT）配置的原型锂氟化物纳米管结构和电子性能。我们的结果表明，通过施加正轴向应变，可以通过施加正轴向菌株从更稳定的SSNT结构形成Zig-Zag纳米管，其中获得了激活能量的上值1.44eV。此外，随着纳米管半径的增加，锯齿状结构变得更加稳定，仅仅比（10,0）壳体的能量高0.13eV。所有本文研究的纳米管是绝缘体，带隙能量为8.33-8.59eV的扶手椅，SSNT配置为7.91-8.54EV。后者纳米管具有更高的杨氏模量，因此比相应的扶手椅类似物更高。为SSNT和扶手椅纳米管计算的小型应变能揭示了它们的高稳定性，使其具有有希望的实验性实现的候选者。

著录项

  • 来源
    《Journal of Applied Physics》 |2021年第20期|205102.1-205102.6|共6页
  • 作者

    Ricardo R. Oliveira; Felipe Fantuzzi; Marco Antonio Chaer Nascimento;

  • 作者单位

    Instituto de Quimica Universidade Federal do Rio de Janeiro Av. Athos da Silveira Ramos 149 21941-909 Rio de Janeiro Brazil;

    Instituto de Quimica Universidade Federal do Rio de Janeiro Av. Athos da Silveira Ramos 149 21941-909 Rio de Janeiro Brazil lnstitut fur Anorganische Chemie Julius-Maximilians-Universitat Wurzburg Am Hubland 97074 Wurzburg Germany lnstitut fur Physikalische und Theoretische Chemie Julius-Maximilians-Universitat Wurzburg Wurzburg Emil-Fischer-Str. 42 97074 Wurzburg Germany;

    Instituto de Quimica Universidade Federal do Rio de Janeiro Av. Athos da Silveira Ramos 149 21941-909 Rio de Janeiro Brazil;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号