Superalkali nature of the Si<sub>9</sub>M<sub>5</sub> (M = Li, Na, and K) Zintl clusters: a theoretical study on electronic structure and dynamic nonlinear optical properties
Atazaz Ahsin, Aamna Qamar, S. Muthu, V. Vetrivelan, Jianwei Cao, Wensheng Bian
Abstract
au, indicating an excellent change in refractive index by an externally applied electric field. In addition, natural bonding orbitals obtained from the second-order perturbation analysis show the charge transfer with the donor-acceptor orbitals. Electron localization function and localized orbital locator analyses are also performed to better understand the bonding electrons in designed clusters. The studied Zintl clusters demonstrate the superalkali character in addition to their remarkable optical and nonlinear optical properties.
Topics & Concepts
Nonlinear opticalvan der Waals forceElectronNonlinear systemChemistryCrystallographyAtomic physicsChemical physicsMaterials sciencePhysical chemistryPhysicsMoleculeQuantum mechanicsOrganic chemistryQuantum Dots Synthesis And PropertiesMolecular Junctions and NanostructuresBoron and Carbon Nanomaterials Research