Obtaining excellent optical molecules by screening superalkali-doped cyclo[2<i>n</i>]carbons, M<sub>3</sub>O@C<sub>2<i>n</i></sub> (M = Li, Na, and K, <i>n</i> = 5–10)
Wenwen Zhao, Jiaojiao Wang, Xiufen Yan, Tian Lu, Zeyu Liu
Abstract
A comparative study on geometric, electronic, and optical properties of superalkali-doped cyclo[2 n ]carbon, M 3 O@C 2 n (M = Li, Na, and K, n = 5–10), were conducted using (time-dependent) density functional theory combined with wavefunction analysis.
Topics & Concepts
Materials scienceDopingMoleculeCarbon fibersCrystallographyAnalytical Chemistry (journal)NanotechnologyOptoelectronicsOrganic chemistryChemistryComposite materialComposite numberCrystal Structures and PropertiesNonlinear Optical Materials ResearchInorganic Chemistry and Materials