Mixed superalkalis are a better choice than pure superalkalis for B<sub>12</sub>N<sub>12</sub> nanocages to design high-performance nonlinear optical materials
Rehana Bano, Khurshid Ayub, Tariq Mahmood, Muhammad Arshad, Ahsan Sharif, Sobia Tabassum, Mazhar Amjad Gilani
Abstract
Mixed superalkali clusters are a better source of excess electrons, as their vertical ionization energies (2.81–3.36 eV) are much lower than those of alkali metals (even cesium (∼3.85 eV)) and the superalkali Li 3 O (3.42 eV).
Topics & Concepts
HyperpolarizabilityHOMO/LUMOChemistryNanocagesDensity functional theoryIonization energyDelocalized electronAbsorption (acoustics)Materials scienceMolecular physicsIonizationMoleculeComputational chemistryPolarizabilityOrganic chemistryComposite materialCatalysisBiochemistryIonBoron and Carbon Nanomaterials ResearchNonlinear Optical Materials ResearchFullerene Chemistry and Applications