First theoretical framework of superalkali metals [M3X(M = Li, Na, k; X = O, S, F, N)] doped all-boron B38 nanocluster: A promising class of nonlinear optical materials for optoelectronic applications

Muhammad Usman Khan,Muhammad Ramzan Saeed Ashraf Janjua,Junaid Yaqoob,Riaz Hussain,Muhammad Khalid,Asad Syed,Abdallah M. Elgorban,Nouf S.S. Zaghloul

Journal of Photochemistry and Photobiology A: Chemistry（2023）

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摘要

This report provides an efficient superalkali doping technique for creating highly effective future NLO systems and recommends superalkali-doped all-boron fullerene analogue B38nanoclusters as ideal entrants for future NLO applications.

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关键词

B38, Superalkali, Doping, NLO, DFT

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