External electric field modulated second-order nonlinear optical response and visible transparency in hexalithiobenzene

  title={External electric field modulated second-order nonlinear optical response and visible transparency in hexalithiobenzene},
  author={Ambrish Kumar Srivastava},
  journal={Journal of Molecular Modeling},
External electric fields (EEFs) offer a unique opportunity to tune certain activity of molecules by orienting the alignment of the electric field along the specific axis. The second-order NLO response of hexalithiobenzene (C6Li6) is very poor due to its first mean hyperpolarizability of 0.5 a.u. Therefore, we have analyzed the effect of EEFs on the structural, electronic properties, and NLO response of C6Li6 using a density functional approach. We notice that the structure of the C6Li6 molecule… 
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