A Quantum Chemical Study on the Enormously Large Nonlinear Optical Response of Doped Endohedral Superalkali Na2F and Superhalogens MF4 (M = B, Al) with CNT (C56H16) Cage
Vijay Singh,
Paul Mathias Masanja,
Apoorva Dwivedi
et al.
Abstract:In the present communication, the interaction of single‐wall carbon nanotubes (SWCNTs) CNT (C56H16) with endohedral doped superhalogens (MF4:M = B, Al) placed outside of CNT cage and superalkali (Na2F) placed inside the cage has been studied by using a combination of DFT/B3LYP method and 6–311G(d, p) basis set. The geometry and stability of MF4@CNT‐Li2F have been studied using optimization parameters, highest occupied molecular orbit (HOMO), lowest unoccupied molecular orbital (LUMO), vibration frequencies, an… Show more
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