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Superalkali-based alkalides Li3O@[12-crown-4]M (where M= Li, Na, and K) with remarkable static and dynamic NLO properties; A DFT study

Atazaz Ahsin, Khurshid Ayub

2021Materials Science in Semiconductor Processing52 citationsDOI

Topics & Concepts

HyperpolarizabilityDensity functional theoryNatural bond orbitalMaterials scienceAlkali metalElectron affinity (data page)Computational chemistryPhysical chemistryChemical physicsCrystallographyChemistryNonlinear opticalPhysicsOrganic chemistryMoleculeNonlinear systemQuantum mechanicsNonlinear Optical Materials ResearchCrystal Structures and PropertiesSolid-state spectroscopy and crystallography
Superalkali-based alkalides Li3O@[12-crown-4]M (where M= Li, Na, and K) with remarkable static and dynamic NLO properties; A DFT study | Litcius