10.1007/s40097-021-00429-2

Remarkable electronic and NLO properties of bimetallic superalkali clusters: a DFT study

  • Atazaz Ahsin1,
  • Khurshid Ayub*1,
  1. Department of Chemistry, COMSATS University Islamabad, Abbottabad, KPK, 22060, PK

Published in Issue 30-07-2021

How to Cite

Ahsin, A., & Ayub, K. (2021). Remarkable electronic and NLO properties of bimetallic superalkali clusters: a DFT study. Journal of Nanostructure in Chemistry, 12(4 (August 2022). https://doi.org/10.1007/s40097-021-00429-2
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Abstract

Abstract Excess electron compounds possess remarkable first hyperpolarizabilities ( β o ) which make them potential candidates for next-generation nonlinear optical materials. Herein, we studied the geometric, thermodynamic, electronic, and nonlinear optical properties of bimetallic superalkali clusters. These clusters are thermodynamically stable with their binding energy per atom ranging from 1.12 to 47.84 kcal mol −1 . The electronic stability and superalkali nature are characterized through calculated ionization energies (IE). Furthermore, the significantly reduced HOMO–LUMO energy gaps reflect excellent properties of bimetallic clusters. The absorption study via TD-DFT shows that these clusters are transparent in the deep UV region of electromagnetic radiations. These excess electron clusters show remarkable hyperpolarizability (β o ) values up to 4.3 × 10 4 au. The excess electron causes a significant reduction in excitation energy which results in larger hyperpolarizability values. The obtained first hyperpolarizability is also rationalized by employing the conventional two-level model. The projection of hyperpolarizability on dipole moment ( β vec ) also agreed with total hyperpolarizability in these clusters which indicated unidirectional charge transfer with dipole moment. Moreover, the studied bimetallic clusters also show larger static second hyperpolarizability (γ o ) values up to (6.1 × 10 7 au). We believe that the current study can provide motivation for exploring other excess electron superalkali clusters for NLO applications. Graphic abstract

Keywords

  • Bimetallic superalkali clusters,
  • Thermodynamic stability,
  • Nonlinear optical response,
  • Deep UV transparency

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