TM-doped B12N12 nano-cage (TM = Mn, Fe) as a sensor for CO, NO, and NH3 gases: A DFT and TD-DFT study
H.Y. Ammar, H.M. Badran, Kh.M. Eid
Topics & Concepts
Materials scienceDensity functional theoryDopingBoron nitrideBinding energyBand gapIonization energyElectron affinity (data page)Physical chemistryAnalytical Chemistry (journal)IonizationComputational chemistryNanotechnologyAtomic physicsMoleculeOptoelectronicsIonOrganic chemistryChemistryPhysicsBoron and Carbon Nanomaterials ResearchMXene and MAX Phase Materials2D Materials and Applications