探索氮硼共掺杂 (5, 5) SWCNT 吸附醋酸的电子拓扑结构和结合机理

A. A. G. Pido, Norodin A. Rangaig, A. A. Z. Munio, Meriam A. Gabule, Rayno Vic B. Janayon, Angel Lou Liwagon, Mitchelle D. Janayon, Johndell C. Canata, Caironesa P. Dulpina
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引用次数: 0

摘要

原始碳纳米管(CNTs)的化学惰性对其生物相容性提出了挑战。本文通过掺杂硼(B)和氮(N)形成的 C38NB 异构体,探索了原始(5,5)单壁碳纳米管(SWCNT)的表面改性。然后在第一原理密度泛函理论(DFT)的背景下,研究了该异构体上醋酸吸附的电子拓扑结构和结合机制。结果表明,取代掺杂位点之间的高丰度局域电子表明取代原子与 SWCNT 发生了化学结合。计算得出的键角进一步证明了这一点。当酸吸附在 C38NB 异构体上时,观察到自发的电荷再分布,这归因于 O 原子的氧化作用和 C 原子的电荷接受作用。拓扑分析表明,所有考虑到的构型的净电荷转移都是向酸转移的。此外,最低未占分子轨道(LUMO)和最高已占分子轨道(HOMO)显示了费米水平附近电子电荷的不均匀分布。最后,对电子局域函数(ELF)的计算表明,酸和异构体之间不存在轨道杂化。此外,它们的相互作用点之间没有局部电子,这意味着存在一种物理结合机制。研究结果可用于未来的光电实验和碳纳米管的电化学生物传感应用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Exploring the Electronic Topology and Binding Mechanism of Acetic Acid Adsorption on Nitrogen and Boron Co-Doped (5, 5) SWCNT
Chemical inertness of pristine carbon nanotubes (CNTs) poses challenges on their biocompatibility. In this paper, surface modification of pristine (5, 5) single-walled carbon nanotube (SWCNT) was explored through substitutional Boron (B) and Nitrogen (N) doping forming a C38NB isomer. The electronic topology and binding mechanism of acetic acid adsorption on the isomer was then examined in the context of first-principles Density Functional Theory (DFT). Accordingly, high abundance of localized electrons between the substitutional doping sites indicates chemical binding of the substitutional atoms with the SWCNT. These are further supported by the calculated bond angles. When the acid was adsorbed on the C38NB isomer, spontaneous charge redistributions were observed which are attributed to the oxidation caused by the O atoms and the charge acceptance of the C atoms. Topological analyses revealed that the net charge transfers for all considered configurations were towards the acid. In addition, the Lowest Unoccupied Molecular Orbital (LUMO) and Highest Occupied Molecular Orbital (HOMO) revealed the nonuniform distribution of electronic charges near the Fermi level. Finally, calculations of the electron localization function (ELF) showed that there was no orbital hybridization between the acid and the isomer. Further, the absence of localized electrons between their interaction points implied a physical binding mechanism. The results of the study could be used for future opto-electronic experiments and electrochemical biosensing applications of CNTs.
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