Evaluation of the structural, electronic and magnetic properties of modified 8-16-4 graphyne by 3d transition metals: A DFT-D2 study
Ghazaleh Jafari, Adel Reisi‐Vanani, Zahra Tabandeh
Topics & Concepts
GraphyneDensity functional theoryAdsorptionTransition metalCarbon fibersBand gapAtom (system on chip)MagnetismMaterials scienceDehydrogenationDiffusion barrierCrystallographyCatalysisChemistryPhysical chemistryNanotechnologyComputational chemistryCondensed matter physicsLayer (electronics)PhysicsOrganic chemistryComposite materialEmbedded systemComputer scienceOptoelectronicsComposite numberGraphene research and applicationsAdvancements in Battery MaterialsSupercapacitor Materials and Fabrication