#7396. Remarkable nonlinear optical response of Mn@C20 (M = Na & K and n = 1–6); a DFT outcome

October 2026publication date
Proposal available till 16-06-2025
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Journal’s subject area:
Mechanical Engineering;
Mechanics of Materials;
Condensed Matter Physics;
Materials Science (all);
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Abstract:
Electronic, optical and nonlinear (NLO) optical properties of Na and K (single and multiple) doped C20 fullerene are investigated via density functional theory (DFT) methods. It is observed that the exohedral interaction of single and multi-doped (Na & K) with the C20 surface is highly exothermic, whereas endohedral interaction is highly endothermic (energetically non-favorable).
Keywords:
Alkali metal; C20 fullerene; Density functional theory (DFT); First hyperpolarizability; Multiple doping; Nonlinear optical (NLO) response

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