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

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

引用次数: 2

Abstract

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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掺杂锗、硅和铝的B12N12纳米笼对迷魂药的电子响应：DFT研究

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。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physical Chemistry Research CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

2.70

自引率

8.30%

发文量

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