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Molecular modeling analyses for electronic properties of CNT/TiO_2 nanocomposites

机译：CNT / TiO_2纳米复合材料的电子性能分析分析

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摘要

Electronic properties of carbon nanotubes (CNTs) is enhanced with the help of metal oxides which in turn paves the way toward functionality of CNTs for many applications based on their electronic properties. Accordingly, density functional theory at B3LYP/3-21g~(**) is utilized to model the decoration of CNTs and TiO_2. 7 molecules of TiO_2 are interacted with the CNT surface as adsorb state and complex. As a result of this decoration, a change in the Mulliken atomic charges of a carbon atom which is interacted with the metal is recorded, changing both the total dipole moment and HOMO/LUMO bandgap energy. The molecular electrostatic potential is localized toward the left side for the adsorb state then up and down for the complex state, which enhances the probability of forming hydrogen bonding with the surrounding. The change in the physical parameters of the surface promotes the decorated CNTs for many applications. For verification, CNTs is prepared with homemade CVD then decorated with TiO_2. XRD, TEM, and TGA confirmed that TiO_2 is located on the surface. Finally, the FTIR spectrum indicated that the studied model is suitable for the investigated system regarding both accuracy and computational time.
机译：碳纳米管（CNT）的电子性质在金属氧化物的帮助下增强，这反过来倾向于基于其电子性质对CNT的功能的功能倾向。因此，使用B3LYP / 3-21G〜（**）的密度泛函理论用于模拟CNT和TiO_2的装饰。 7分子的TiO_2与CNT表面相互作用，如吸附状态和复合物。作为该装饰的结果，记录了与金属相互作用的碳原子的Mulliken原子电荷的变化，改变了总偶极矩和同性恋/卢比带隙能量。分子静电电位朝向左侧的左侧，然后向上和向下朝向复态，增强与周围形成氢键的概率。表面物理参数的变化促进了许多应用的装饰CNT。有关验证，用自制CVD制备CNT，然后用TiO_2装饰。 XRD，TEM和TGA确认TiO_2位于表面上。最后，FTIR光谱表明研究模型适用于对精度和计算时间的研究。

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  • 来源
    《Optical and quantum electronics》 |2021年第5期|269.1-269.13|共13页
  • 作者

    H.Elhaes; M.Morsy; I.S.Yahia; M.Ibrahim;

  • 作者单位

    Physics Department Faculty of Women for Arts Science and Education Ain Shams University Cairo 11757 Egypt;

    Building Physics and Environment Institute Housing & Building National Research Center(HBRC) Dokki Giza 12311 Egypt;

    Research Center for Advanced Materials Science (RCAMS) King Khalid University P.O.Box 9004 Abha 61413 Saudi Arabia Advanced Functional Materials & Optoelectronic Laboratory (AFMOL) Department of Physics Faculty of Science King Khalid University P.O. Box 9004 Abha Saudi Arabia Nanoscience Laboratory for Environmental and Bio-Medical Applications (NLEBA) Semiconductor Lab. Physics Department Faculty of Education Ain Shams University Roxy Cairo 11757 Egypt;

    Molecular Spectroscopy and Modeling Unit Spectroscopy Department National Research Centre 33 El-Bohouth Str Dokki Giza 12622 Egypt;

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

    B3LYP/3-21g; CNTs/TiO_2; XRD; TEM; FTIR;

    机译：B3LYP / 3-21G;cnts / tio_2;XRD;TEM;FTIR.;

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