{"title":"掺杂锗、硅和铝的B12N12纳米笼对迷魂药的电子响应:DFT研究","authors":"Elham Sadat Fatemi, M. Solimannejad","doi":"10.22036/PCR.2021.279882.1904","DOIUrl":null,"url":null,"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.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.4000,"publicationDate":"2021-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":"{\"title\":\"The Electronic Response of Pristine, Si, and Al-doped B12N12 Nanocage to an Ecstasy Drug: A DFT Study\",\"authors\":\"Elham Sadat Fatemi, M. Solimannejad\",\"doi\":\"10.22036/PCR.2021.279882.1904\",\"DOIUrl\":null,\"url\":null,\"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.\",\"PeriodicalId\":20084,\"journal\":{\"name\":\"Physical Chemistry Research\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.4000,\"publicationDate\":\"2021-12-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physical Chemistry Research\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.22036/PCR.2021.279882.1904\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Research","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.22036/PCR.2021.279882.1904","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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.
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.