极化率
超极化率
自然键轨道
密度泛函理论
材料科学
纳米团簇
兴奋剂
电离能
树枝状大分子
分子轨道
化学
计算化学
纳米技术
电离
光电子学
分子
有机化学
高分子化学
离子
作者
Muhammad Usman Khan,Muhammad Ramzan Saeed Ashraf Janjua,Junaid Yaqoob,Riaz Hussain,Muhammad Khalid,Asad Syed,Abdallah M. Elgorban,Nouf S. S. Zaghloul
标识
DOI:10.1016/j.jphotochem.2023.114667
摘要
Developing highly efficient nonlinear optical (NLO) materials is an area of frontier research. For the first time, all-boron fullerene analogue B38 nanocluster is utilized for creating highly efficient NLO materials. An effective computational design strategy of superalkali metals (Li3O, Na3O, K3O, Li3S, Na3S, K3S, Li3F, Li3N) doping is utilized on B38 nanocluster, and sixteen stable isomers (A-P) of M3[email protected] (M = Li, Na, K; X = O, S, F, N) are amplified for NLO properties. Potential utilization of superalkali metals doped B38 nanocluster for NLO response applications is confirmed through DFT and TD-DFT calculations executed for estimating NLO properties, photophysical features, interaction energies (Eint), vertical ionization energies (VIE), non-covalent interaction (NCI), natural bond orbitals (NBO), frontier molecular orbital (FMO), density of state (DOS) and molecular electrostatic potential (MEP) analysis. The VIE and Eint results indicate that [email protected] complexes are thermodynamically stable enough and show a strong interaction between B38 and doped superalkalis. Doping of superalkalis on B38 successfully lowers the energy gap from 1.99 (pristine B38) to 0.99 eV (doped B38). A triggering in dipole moment from 0.001924 D to 22.61 D is observed upon doping. NCI and NBO analysis confirmed the successful intermolecular charge transfer among superalkalis and B38. UV–Vis analysis showed that all [email protected] complexes are sufficiently transparent in the near-infrared (NIR) region. The NLO responses of developed complexes are evaluated by their polarizability and first hyperpolarizability (βo). Amplification in polarizability value from 413.69 a.u. to 865.60 a.u and in first hyperpolarizability from 0.71 a.u to 4.0 × 105 a.u. is achieved upon [email protected] doping. An eye-catching and highest NLO response (βo = 4.0 × 105 a.u) is exhibited by isomer E(K3[email protected]). The NLO response of all studied complexes is also found more significant than the standard prototype molecule. This report provides an efficient superalkali doping technique for creating highly effective future NLO systems and recommends superalkali-doped all-boron fullerene analogue B38 nanoclusters as ideal entrants for future NLO applications.
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