Size dependence of optical nonlinearity for H-capped carbon chains, H–(CC)<sub><i>n</i></sub>–H (<i>n</i> = 3–15): analysis of its nature and prediction for long chains
Zeyu Liu, Jiaojiao Wang, Qing Zhou, Tian Lu, Xia Wang, Xiufen Yan, Mengdi Zhao, Aihua Yuan
Abstract
= 3-15) is more sensitive to the density functional theory (DFT) applied than to the basis set selected. The results are expected to provide theoretical guidance for the property prediction of arbitrarily long carbon chains not yet synthesized.
Topics & Concepts
Carbon chainNonlinear opticalCarbon fibersChemistryAnalytical Chemistry (journal)Nonlinear systemCrystallographyMolecular physicsMaterials sciencePhysicsPhysical chemistryOrganic chemistryQuantum mechanicsComposite numberComposite materialNonlinear Optical Materials ResearchAdvanced Chemical Physics StudiesPhotochemistry and Electron Transfer Studies