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首页> 外文期刊>Journal of Applied Physics >Enhanced and adjustable adsorption of organo-functional groups on Li decorated carbon nanotubes: A first principle study
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Enhanced and adjustable adsorption of organo-functional groups on Li decorated carbon nanotubes: A first principle study

机译：锂修饰碳纳米管上有机官能团的增强和可调节吸附：第一个原理研究

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摘要

The adsorption of several organo-functional groups (-NH_2, -CH_3, -COOH, -CHO, and -OH) and alanine on Li decorated carbon nanotubes (CNTs) are studied, based on the first-principle calculations. The calculated binding energies on Li-CNTs show obvious enhancement relative to the cases on pure CNTs, from about 0.3 eV to about 1.4 eV except -CH_3, which is attributed to strong electrostatic dipole attraction between positive Li ion and polarized organo-functional groups by charge population analysis. It is interesting that the adsorption could be effectively adjusted under external electric field for the interaction with Li-group dipole. For the combinational contribution of charge redistribution and interaction of inherent electric dipole with external electric field, the adsorption of these organo-functional groups shows two discriminative variety trends. Finally, the adsorption of alanine including -NH_2, -CH_3, and -COOH groups is studied as an illustration to generalize above conclusions to organic macromolecule on Li decorated CNTs.
机译：在第一性原理计算的基础上，研究了几种有机官能团（-NH_2，-CH_3，-COOH，-CHO和-OH）和丙氨酸在锂修饰的碳纳米管（CNT）上的吸附。相对于纯CNT的情况，计算得出的在Li-CNT上的结合能显示出明显的增强，从-约0.3 eV增至约1.4 eV，除了-CH_3外，这归因于正极Li离子和极化的有机官能团之间的强静电偶极子吸引收费人口分析。有趣的是，可以在外部电场下有效地调节与Li-基偶极子相互作用的吸附。对于电荷重新分布的组合贡献以及固有电偶极子与外部电场的相互作用，这些有机官能团的吸附显示出两个可区分的变化趋势。最后，研究了含-NH_2，-CH_3和-COOH基团的丙氨酸的吸附，作为将上述结论推广到锂修饰的CNT上有机大分子的例证。

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  • 来源
    《Journal of Applied Physics》 |2014年第8期|084308.1-084308.5|共5页
  • 作者

    Yutao Li; Xiaojie Wang; Wenhao Shi; Zeyu Yan; Chengbo Zhao; Chi Chen; Ling Miao; Jianjun Jiang;

  • 作者单位

    School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, China;

    School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, China;

    School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, China;

    School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, China;

    School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, China;

    School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, China;

    School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, China;

    School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, China;

  • 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);
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  • 正文语种 eng
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