Role of 3d transition metal doping in determining the electronic structure and properties of small magnesium clusters: a DFT-based comparison of neutral and cationic states
Bishwajit Boruah, Bulumoni Kalita
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Cluster (spacecraft)Materials scienceIonic bondingChemical physicsDensity functional theoryNatural bond orbitalCovalent bondAtomic orbitalAtom (system on chip)Molecular orbitalElectronic structureAtomic physicsTransition metalMolecular physicsCrystallographyComputational chemistryIonChemistryMoleculeElectronPhysicsQuantum mechanicsOrganic chemistryProgramming languageCatalysisEmbedded systemBiochemistryComputer scienceInorganic Chemistry and MaterialsBoron and Carbon Nanomaterials ResearchMXene and MAX Phase Materials