Vinyl chloride adsorption onto the surface of pristine, Al-, and Ga-doped boron nitride nanotube: A DFT study
Mohsen Doust Mohammadi, Hewa Y. Abdullah
Topics & Concepts
Density functional theoryBoron nitrideMaterials scienceNatural bond orbitalComputational chemistryHeteroatomChemical physicsDopantMoleculeNanotubeIntermolecular forceElectronegativityElectronic structureHOMO/LUMODopingNanotechnologyChemistryCarbon nanotubeOrganic chemistryRing (chemistry)OptoelectronicsBoron and Carbon Nanomaterials Research2D Materials and ApplicationsAdvanced Thermoelectric Materials and Devices