DFT Investigation for Sensing of Toxic Gases, Chemical Warfare Agents, and Anticancer Drugs on B2N2C2 Nanosheet

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dc.contributor.authorMaira Amjad
dc.date.accessioned2025-12-08T20:18:25Z
dc.date.available2025-12-08T20:18:25Z
dc.date.issued2023
dc.description.abstractInorganic nanosheets are a part of dynamic research with great prospective for developing advanced materials that possess unique properties and functionalities. One such type of inorganic nanosheet is B2N2C2, which consists of three atoms that includes boron atoms having carbon atoms and nitrogen atoms that are organized in a framework which is hexagonal in structure, also known as hexagonal BCN or 2DBCN. B2N2C2 nanosheet exhibit exceptional thermal stability, high mechanical strength, and excellent electrical conductivity, making them highly promising for a number of uses, e.g. in electronics, energy storage devices, and sensors. Ongoing research into B2N2C2 nanosheets aims to explore their unique properties and potential applications in advanced materials. In this context, we have performed a study to investigate the sensing capabilities of B2N2C2 nanosheets using Density Functional Theory (DFT). Our findings indicate the physiorption of various analytes (Toxic Gases, A-series of CWA and anti-cancerous drugs) on the surface of the nanosheet. This shows that the B2N2C2 sheet is sensitive towards the analytes due the variation in energy gaps of HOMO-LUMO and charge transfer. Non covalent interactions of analytes and B2N2C2 sheet reveals by RDG spectra. The nature of noncovalent interactions was determined mainly to be van der Waals through NCI analysis. Among all the complexes NO2@B2N2C2 shows the higher values of interaction energy of -63.56 kcal/mol and Eg (eV) which is 3.85 eV. NBO charge analysis shows transfer of charges between pure B2N2C2 sheet and selected analytes. These properties shed light on the potential of B2N2C2 nanosheets as highly sensitive sensors with various practical applications.
dc.identifier.urihttps://escholar.umt.edu.pk/handle/123456789/15530
dc.language.isoen
dc.publisherUMT, Lhr
dc.titleDFT Investigation for Sensing of Toxic Gases, Chemical Warfare Agents, and Anticancer Drugs on B2N2C2 Nanosheet
dc.typeThesis
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