Adsorption profiles of chlorinated industrial gases on metal (Cu, Mn and Ni) doped fullerenes using DFT, QTAIM and NCI analysis
Fredrick C. Asogwa, Hitler Louis, Veronica Asuquo, Henry O. Edet, Daniel Oche, Adedapo S. Adeyinka
Topics & Concepts
AdsorptionFullereneDensity functional theoryMoleculeNatural bond orbitalHOMO/LUMOChemistryAtoms in moleculesIntermolecular forceMetalComputational chemistryPhysical chemistryAtom (system on chip)DopingInteraction energyInorganic chemistryChemical physicsMaterials scienceOrganic chemistryOptoelectronicsComputer scienceEmbedded systemFullerene Chemistry and ApplicationsAdvanced Chemical Physics StudiesBoron and Carbon Nanomaterials Research