Structure and Optical Properties of Alkali‐Metal Ion (Li+, Na+, K+, Rb+, and Cs+) Endohedral Cyclo[18]carbon
Year: 2025
Type: article
Abstract: With growing interest in carbon‐based materials for energy storage and active research in the field of advanced optoelectronic devices, ten complexes are designed with cyclo[18]carbon (C18) inside and outside complexing alkali metal ion (M+ = Li+, Na+, K+, Rb+, and Cs+), respectively, referred to as M+@C18in and M+@C18out, and careful analysis of their structure, binding interaction between M+ and C18, as well as optical properties of stable endohedral complexes M+@C18in is performed. The effects of atomic number of alkali metals on structure, binding interaction, electronic absorption spectrum, and molecular (hyper)polarizability of the M+@C18in are studied using accurate (time‐dependent) density functional theory calculations. The research suggests that the binding modes and strengths of different M+ with C18 are different but there is no evident difference in electronic absorption spectra of the complexes. The polarizability and second hyperpolarizability of M+@C18in containing different alkali‐metal ions are close due to the similarity of ionic properties but their first hyperpolarizability differs greatly by reason of discrepancy in molecular symmetry. The similarities and differences in structure, fragment interaction, electronic absorption spectrum, and (hyper)polarizability of M+@C18in are explored using advanced wavefunction analysis methods.
Source: ChemPhysChem
Authors: Yang Xiao, Xia Wang, Xiufen Yan, Zeyu Liu, Mengdi Zhao, Tian Lu
Language: English
Subfield: Organic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: bronze
Award: G3769964340
OpenAlex ID: W4409219133