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Investigation on the electronic structures and nonlinear optical properties of alkali metal atom doped all‐cis 1,2,3,4,5,6‐hexafluorocyclohexane

Hou, Na (School of Chemistry and Materials Science, Key Laboratory of Magnetic Molecules & Magnetic Information Materials Ministry of Education, Shanxi Normal University, Linfen, 041004, People's Republic of China ) ; Wu, Yuan‐Yuan (School of Chemistry and Materials Science, Key Laboratory of Magnetic Molecules & Magnetic Information Materials Ministry of Education, Shanxi Normal University, Linfen, 041004, People's Republic of China ) ; Wang, Bing‐Qiang (School of Chemistry and Materials Science, Key Laboratory of Magnetic Molecules & Magnetic Information Materials Ministry of Education, Shanxi Normal University, Linfen, 041004, People's Republic of China ) ; Wu, Hai‐Shun (School of Chemistry and Materials Science, Key Laboratory of Magnetic Molecules & Magnetic Information Materials Ministry of Education, Shanxi Normal University, Linfen, 041004, People's Republic of China ) ;
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    Abstract On the basis of stable all‐ cis 1,2,3,4,5,6‐hexafluorocyclohexane, a series of alkali metal atom doped MF 6 C 6 H 6 (M = Li, Na, and K) compounds were theoretically constructed and studied by using ab initio quantum chemistry method. The calculated results show that the HOMO–LUMO gap of the MF 6 C 6 H 6 conspicuously narrowed from 10.41 eV of pure F 6 C 6 H 6 to about 2.00 eV of MF 6 C 6 H 6 . The electride characteristics of MF 6 C 6 H 6 are verified by their electronic structures, HOMOs, and small VIE values. As expected, these electrides possess considerable static first hyperpolarizabilities (β 0 ). Among the studied electrides, the largest β 0 of the LiF 6 C 6 H 6 is 7.00 × 10 5 au, which is about 3030 times larger than pure F 6 C 6 H 6 . TD‐M06‐2X calculations show that these larger β 0 values are attributed to lower transition energies for the crucial excited states of MF 6 C 6 H 6 systems. Further, the vibrational contributions to the static first hyperpolarizabilities of these molecules are also estimated. Moreover, Li atom doped dimer and trimer of F 6 C 6 H 6 also present unusual electride's features and exhibit dramatically large β 0 . Thus, the F 6 C 6 H 6 interacting with the alkali metal atoms may be a potential promising NLO nanomaterial.


  • 주제어

    all‐cis 1,2,3,4,5,6‐hexafluorocyclohexane .   doping effect .   excess electron .   first hyperpolarizability .   nonlinear optical property.  

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