NLO properties and electride characteristics of superalkalis doped all-cis-1,2,3,4,5,6-hexafluorocyclohexane complexes

DFT investigation of M2F superalkali doped dodecafluorophenylene (C13H10F12) derivatives with remarkable static and dynamic NLO response

“…The presence of excess electrons can significantly reduce the excitation energy which ultimately increases the NLO response [16]. Electrides [17], alkalides [18],alkaline earthide [19] and metalides [20] are the different classes of diffuse excess electron systems [21][22][23].…”

Enhanced nonlinear optical response of alkalides based on stacked Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane

“…The first hyperpolarizability of these designed complexes was extremely large ∼3.51 × 10 6 au along with a sufficient negative electron density on doped metal (-0.40), computed via NBO analysis. Mahmood et al , [ 35 ] reported the electride nature of super alkalis doped C 6 H 6 F 6 based on the highest occupied molecular orbitals electronic densities (laid on free spaces between super alkalis and complexant). Moreover, these novel electrides exhibited high NLO activity with the first hyperpolarizability of 1.68 × 10 6 au.…”

“…Another similar study was undertaken by Sun et al [ 37 ], with Cu, Ag, and Au metals doping on AM-C 6 H 6 F 6 . In these and many other studies based on C 6 H 6 F 6 and other related [ [38] , [39] , [40] , [41] , [42] ], material geometric optimization, thermodynamic stability, NBO charge densities, HOMO-LUMO orbitals, absorption studies, and static first hyperpolarizability are well-known parameters for investigating the leading applications of such materials in optoelectronic properties using DFT calculations [ 5 , 7 , [33] , [34] , [35] , [36] , 43 , 44 ].Other than the doped C 6 H 6 F 6 complexes, the reported energies of HOMO, LUMO and their energy gaps of isolated C 6 H 6 F 6 monomer are -11.19, -0.52 and 10.68 eV, respectively [ 6 ]. The UV–Vis absorption of isolated C 6 H 6 F 6 molecule take place at 127 nm [ 6 ] Herein, we report the design of alkalide by placing alkali metal (Li, Na and K) on both the faces of the dimer ( 2 ) and trimer ( 3 ) units of C 6 H 6 F 6 to find out the geometric stability, electronic behaviour and NLO properties of designed stacked Janus complexes within the framework of density functional theory (DFT) simulations.…”

Outstanding NLO response of K3O@thia[n]circulenes; a DFT and molecular dynamics perspective

“…Iqbal and co-workers observed remarkable NLO response for doping on C 2 N nanosheet when they doped Li 3 O on C 2 N sheet [45]. Kosar et al recently reported superalkalis doped all-cis-1,2,3,4,5,6hexafluorocyclohexane and obtained outstanding NLO response for these complexes [46].…”