Study of heteroatom-doped graphene properties using DFT/TD-DFT, QTAIM, NBO, and NCI calculations
Ines Boudjahem, Abderrafik Nemamcha, Hayet Moumeni, Nawal Brahimi
Topics & Concepts
ChemistryNatural bond orbitalHeteroatomGrapheneDensity functional theoryComputational chemistryDopingNanotechnologyChemical physicsCondensed matter physicsOrganic chemistryPhysicsRing (chemistry)Materials scienceGraphene research and applicationsBoron and Carbon Nanomaterials ResearchZnO doping and properties