锯齿形氮化硼纳米管吸附沙林的DFT研究

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-11-09 DOI:10.1016/j.comptc.2024.114976

Farnaz Behmagham , Sattar Arshadi , Esmail Vessally , Tural Gulu Naghiyev , Rovnag Rzayev , Dharmesh Sur , Subbulakshmi Ganesan

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引用次数: 0

摘要

为了寻找适合沙林分子（GB）作为神经毒剂的灵敏度传感器，我们比较和对比了它在B3LYP/6-311+G*的（4,0）、（5,0）、（6,0）、（7,0）和（8,0）bnnt表面的吸附行为。平衡距离（RGB-BNNT）；估计了这些bnnt吸附GB过程的FMOs、Eg、DOS、D.M. （μ）和反应性指数。RGB-BNNT, Eads。BNNT的电子性质取决于BNNT的直径和BNNT外GB分子的取向。较短的RGB-BNNT为1.61 Å和Eads。（12.58 kcal/mol）表明40O构象是最有利的构型，即PO的氧原子位于（4,0）BNNT的硼原子之上。较长的RGB-BNNT为3.81 Å和Eads。（- 2.31 kcal/mol）表明80F构象是最不利的构象，在这种构象中，GB分子中PF的氟原子位于（8,0）BNNT的硼原子之上。而吸附过程是放热的。通过增加BNNT的直径和从（4،0）到（8،0）的GB-BNNT复合物，取向的PO或PF位点；Eg和D.M.值通过吸附过程增加。因此，通过强化学吸附和强物理吸附，预计所设计的40O和80F体系分别是最有利和最不利的配合物。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Adsorption of sarin on zigzag boron-nitride nanotubes (BNNTs) via DFT

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Adsorption of sarin on zigzag boron-nitride nanotubes (BNNTs) via DFT

To find a suitable sensitivity sensor for sarin molecule (GB) as a nerve agent, we have compared and contrasted the adsorption behavior of it on the exterior surfaces of the (4,0), (5,0), (6,0), (7,0) and (8,0) BNNTs, at B3LYP/6-311+G*. The equilibrium distances (R_GB-BNNT), E_ads., FMOs, E_g, DOS, D.M. (μ) and reactivity index are estimated for the adsorption process of GB on these BNNTs. The R_GB-BNNT, E_ads. and the electronic properties of the BNNTs are depend on the BNNT diameter and orientation of the GB molecule outside BNNTs. The shorter R_GB-BNNT of 1.61 Å and E_ads. of −12.58 kcal/mol reveals that the 40O conformer is the most favorable configuration in which oxygen atom of PO in GB molecule is situated above a boron atom of (4,0) BNNT. The longer R_GB-BNNT of 3.81 Å and E_ads. of −2.31 kcal/mol exhibits that the 80F conformer is the least favorable configuration in which florin atom of PF in GB molecule is situated above a boron atom of (8,0) BNNT. However, adsorption process is exothermic. By increasing of the BNNT’s diameter and in going from (4،0) to (8،0) GB-BNNT complex either for the orientated PO or PF site; E_g and D.M. values are increased via the adsorption process. Henceforth, the designed 40O and 80F systems energetically are anticipated as the most and the least favorable complex, via the strong chemisorption and physisorption, respectively.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.