掺杂锗、硅和铝的B12N12纳米笼对迷魂药的电子响应：DFT研究

IF 1.4 Q3 CHEMISTRY, MULTIDISCIPLINARY

Physical Chemistry Research Pub Date : 2021-12-01 DOI:10.22036/PCR.2021.279882.1904

Elham Sadat Fatemi, M. Solimannejad

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引用次数: 2

摘要

在本研究中，使用密度泛函理论（DFT）方法，在B97D/6-31G（d）计算水平上系统地研究了3，4-亚甲二氧基-N甲基安非他明（MDMA）药物与原始掺杂Si和Al的B12N12纳米笼的相互作用。所获得的结果表明，MDMA药物在与原始B12N12相互作用后可以被检测到。在用Al或Si原子掺杂纳米笼的B原子之后，实现了所需纳米笼的传感性能的改善。MDMA药物的摄入促使所需框架的能隙（Eg）发生实质性变化。考虑到电子性质的显著变化和适当的恢复时间，Si-B12N11纳米笼是比原始和Al掺杂的B12N12纳米笼更合适的传感器。NBO分析表明，电荷从MDMA药物转移到所研究的纳米笼。

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The Electronic Response of Pristine, Si, and Al-doped B12N12 Nanocage to an Ecstasy Drug: A DFT Study

In the present research, the interaction of 3,4-methylenedioxy-N methylamphetamine (MDMA) drug with the pristine, Si, and Al-doped B12N12 nanocage, is investigated systematically using the density functional theory (DFT) method at B97D/6-31G(d) computational level. The obtained results show that MDMA drugs can be detected after interaction with pristine B12N12. Improvement in sensing properties of the desired nanocage is achieved after doping B atom of nanocage with Al or Si atoms. The uptake of the MDMA drugs prompts a substantial change in the energy gap (Eg) of the desired frameworks. The Si-B12N11 nanocage is a more proper sensor than the pristine and Al-doped B12N12 nanocage, considering significant changes in electronic properties and appropriate recovery time. The NBO analyses reveal that charge transfer occurs from the MDMA drug to the studied nanocages.

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来源期刊

Physical Chemistry Research CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

2.70

自引率

8.30%

发文量

期刊介绍： The motivation for this new journal is the tremendous increasing of useful articles in the field of Physical Chemistry and the related subjects in recent years, and the need of communication between Physical Chemists, Physicists and Biophysicists. We attempt to establish this fruitful communication and quick publication. High quality original papers in English dealing with experimental, theoretical and applied research related to physics and chemistry are welcomed. This journal accepts your report for publication as a regular article, review, and Letter. Review articles discussing specific areas of physical chemistry of current chemical or physical importance are also published. Subjects of Interest: Thermodynamics, Statistical Mechanics, Statistical Thermodynamics, Molecular Spectroscopy, Quantum Chemistry, Computational Chemistry, Physical Chemistry of Life Sciences, Surface Chemistry, Catalysis, Physical Chemistry of Electrochemistry, Kinetics, Nanochemistry and Nanophysics, Liquid Crystals, Ionic Liquid, Photochemistry, Experimental article of Physical chemistry. Mathematical Chemistry.