Structural, electronic, and energetic investigations of acrolein adsorption on B36 borophene nanosheet: a dispersion-corrected DFT insight
Hamza Allal, Youghourta Belhocine, Seyfeddine Rahali, Maamar Damous, Nesrine Ammouchi
Topics & Concepts
NanosheetBoropheneDensity functional theoryAdsorptionAcroleinHOMO/LUMOvan der Waals forceDispersion (optics)ChemistryChemical physicsDensity of statesElectronic structureBand gapBinding energyAtom (system on chip)Materials scienceComputational chemistryMoleculePhysical chemistryNanotechnologyAtomic physicsOrganic chemistryCondensed matter physicsPhysicsEmbedded systemOpticsCatalysisOptoelectronicsComputer scienceBoron and Carbon Nanomaterials ResearchMXene and MAX Phase MaterialsGraphene research and applications