Alkaline-earthide: A new class of excess electron compounds Li-C6H6F6-M (M = Be, Mg and Ca) with extremely large nonlinear optical responses

作者：Hou, Jianhua^*; Zhu, Linsheng; Jiang, Dayong; Qin, Jieming; Duan, Qian^*

来源：Chemical Physics Letters, 2018, 711: 55-59.

DOI：10.1016/j.cplett.2018.09.023

• STATIC 1ST HYPERPOLARIZABILITY
• INFRARED TRANSPARENCY
• INORGANIC ELECTRIDES
• ROOM-TEMPERATURE
• NLO RESPONSES
• MOLECULES
• LI
• NA
• NUMBER
• ANION

Based on all-cis-1,2,3,4,5,6-hexafluor-ocyclohexane C6H6F6 (1), a new class of excess electron compounds, alkaline-earthides, Li-1-M (M = Be, Mg and Ca) with extremely large nonlinear optical (NLO) responses has been designed. Alkaline-earth M plays an important role in obtaining pretty small transition energies (0.520-0.621 eV) between the ground state and the crucial excited state. Consequently, the alkaline-earthides have large first hyperpolarizabilities (beta(0)) up to 3.51 x 10(6)au. Our results indicate that the alkaline-earthides may be a novel idea for designing for high-performance NLO materials.

• 出版日期2018-11
• 单位长春理工大学