Effect of Ge-doping on the adsorption of anions (F−, Cl−, Br−) onto the outer surface of boron nitride nanotube: a DFT study
Marziyeh Mohammadi, Fahimeh Alirezapour, Azadeh Khanmohammadi
Topics & Concepts
Natural bond orbitalDensity functional theoryBoron nitrideAdsorptionChemistryHOMO/LUMODopingBoronPhysical chemistryComputational chemistryCrystallographyMaterials scienceInorganic chemistryMoleculeOrganic chemistryOptoelectronicsGraphene research and applicationsBoron and Carbon Nanomaterials ResearchThermal properties of materials