Theoretical Study on the Enhancement of Nonlinear Optical and Electronic Responses of Sumanene through Interaction with Alkali Metals (Li, Na, and K)

Document Type : Research Article

Authors

1 Department of Chemistry Education, Farhangian University

2 National University of Science and Technology

3 Medical Technical College, Al-Farahidi University, Iraq

4 3Department of Medical Laboratory Technics

5 Department of Pharmacy, Al-Zahrawi University College, Karbala, Iraq

Abstract
Sumanene molecule with highly symmetric (C3V) is polycyclic aromatic hydrocarbons. In this work, we report a quantum chemical calculation on the considered complexes, which were obtained by sumanene decorated with alkali metals (Li, Na, and K). Interestingly, the adsorption alkali metals by sumanene molecule lead to reduction Eg gap because of high energy levels which are formed under influence of interactions with alkali metals. The results indicate that the effect of alkali metals adsorption by sumanene is to greatly increase the β0 value. Among the obtained complexes, the largest first hyperpolarizability (β0) of the sumanene@Na and sumanene@K complexes were 2336323 au and 2904321 au, respectively.

Graphical Abstract

Theoretical Study on the Enhancement of Nonlinear Optical and Electronic Responses of Sumanene through Interaction with Alkali Metals (Li, Na, and K)

Keywords

Subjects


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Volume 7, Issue 2 - Serial Number 2
March and April 2024
Pages 173-184

  • Receive Date 05 April 2023
  • Revise Date 31 January 2024
  • Accept Date 31 January 2024