DFT studies of electronic and nonlinear optical properties of a novel class of excess electron compounds based on multi-alkali metal atoms-doped Janus face C₁₃H₁₀F₁₂

Abstract

Three-ring Janus face C13H10F12 has a larger surface than F6C6H6, which is useful to tune different types of excess electron compound by doping multi-alkali metal atoms.

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

“…Zheng et al demonstrated that multi-alkali metal atoms can be easily doped on C 13 H 10 F 12 due to greater surface area than smaller Janus F 6 C 6 H 6 . A novel series of excess electron compounds, mM (F) -1-nLi (M = Li, Na, and K; m = 1, 2; n = 0, 1, 2) have been reported by Zhan et al These compounds have one or two alkali-metal atoms doped on the fluorocarbon face and zero, one, or two Li atoms doped on the hydrocarbon face [37]. Recently, a unique family of superalkalides M+(en) 3 M 3 ′O (M, M′ = Li, Na, K) has been described by Mai et al [38].…”

“…The Janus face system with a few rings has not yet been studied. A unique and interesting three-ring Janus face system Dodecafluorophenylene (C 13 H 10 F 12 ) has been designed by Zheng et al [37]. They have also designed a novel series of excess electron compounds doping with C 13 H 10 F 12 .…”

“…Literature insights indicate that the small hypervalent system showed enhanced NLO response [45]. Therefore, for the first time, we explored the NLO behavior of small M 2 X prototype superalkali clusters using the three-ring Janus face Dodecafluorophenylene (C 13 H 10 F 12 ) abbreviated as DDFP (see figure 1) [37].…”

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

“…A vast number of organic excess-electron systems with enhanced NLO responses have widely been designed by doping metals in organic molecules, including cyclic pyrroles [ 8 ], polyamines [ 9 ], fluorocarbons [ 6 ], conducting polymers [ [10] , [11] , [12] ], graphene quantum dots [ 13 ], resulting in alkalide [ [14] , [15] , [16] , [17] , [18] , [19] ], alkaline earthide [ [20] , [21] , [22] , [23] ], and electrides [ 5 , 24 , 25 ], with outstanding NLO activity. Alkalides are ionic salt containing alkali metals (such as, Li/Na/K) as anion.…”

Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C6O6Li6 electrides

“…Introduction of excess electrons with in a complex is the latest technique for enhancing the hyperpolarizability, which ultimately increases the NLO response [ [9] , [10] , [11] , [12] , [13] , [14] , [15] , [16] ]. The most important parameter for estimation of NLO response is hyperpolarizability value of respective material.…”