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

Document Type : Regular Article

Authors

1 Department of Chemistry, Faculty of Science, Arak University, Arak 38156-8-8349, Iran. Institute of Nanosciences and Nanotechnology, Arak University, Arak 38156-8-8349, Iran

2 Department of Chemistry, Faculty of Science, Arak University, Arak 38156-8-8349, Iran

10.22036/pcr.2021.279882.1904

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.

Graphical Abstract

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

Keywords