Details

Autor(en) / Beteiligte

• Xu, Peilong
• Cao, Jiyin
• Yin, Cheng
• Wang, Longting
• Wu, Liang

Titel

Quantum chemical study on the adsorption of megazol drug on the pristine BC3 nanosheet

Ist Teil von

• Supramolecular chemistry, 2021-03, Vol.33 (3), p.63-69

Ort / Verlag

Abingdon: Taylor & Francis

Erscheinungsjahr

2021

Link zum Volltext

Quelle

Taylor & Francis Journals Auto-Holdings Collection

Beschreibungen/Notizen

• In order to assess the electrical response of the BC 3 nanosheets to megazol, computations according to the density functional theory (DFT) have been done. Pristine BC 3 is determined to have a notable trend towards the megazol molecules. For the most stable configuration, the adsorption energy is approximately −20.7 kcal/mol. Megazol adsorption makes a noticeable decrease in the gap of HOMO (highest occupied molecular orbital) -LUMO (lowest unoccupied molecular orbital) BC 3 nanosheets (from 1.45 to 0.75 V), thereby enhancing the electrical conductivity, which means the BC 3 can be a proper choice for megazol detection and electronic sensor applications. Additionally, megazol adsorption has affected the work function of BC 3 , which remarkably shifts the current of field electron emission from its level, suggesting it for detecting megazol as a function-based sensor. Also, BC 3 has the benefit of a short recovery time of approximately 7.72 ms for megazol desorption.