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Outstanding NLO Response Of Thermodynamically Stable Single And Multiple Alkaline Earth Metals Doped C20 Fullerene

H. Tahir, N. Kosar, Khurshid Ayub, T. Mahmood
Published 2020 · Materials Science

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Abstract In the current study, the NLO response of single and multi-doped M@C20 (M = Be, Mg and Ca) fullerenes is investigated. Electronic and NLO properties of C20 fullerene are enhanced with increasing number of doped metal atoms. Doping of single and multi-atoms on/in C20 fullerene significantly reduces the HOMO-LUMO gap of C20 fullerene. Density of state (DOS) analysis illustrates generation of new states which are responsible for decrease in H-L gap. Ca5@C20 complex has the lowest HOMO → LUMO of 1.40 eV and strong interaction energy of −99.02 kcal mol−1. In all newly designed complexes, charge is transferred from metal to C20 fullerene. The largest first hyperpolarizability of 6.5 × 107 au is observed for Ca5@C20 complex. The hyperpolarizability values are also rationalized through two-level model analysis. This study will promote research to design nanomaterials with enhanced electronic and optical properties.
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