| Autor: |
Yi, Xiu-Guang, Wang, Yin-Feng, Qin, Tian, Liu, Xue-Xia, Jiang, Shu-Ling, Huang, Jiangen, Yang, Kai, Li, Jia, Li, Zhi-Ru |
| Zdroj: |
Physical Chemistry Chemical Physics (PCCP); 10/14/2020, Vol. 22 Issue 38, p21928-21937, 10p |
| Abstrakt: |
A novel intra-molecular self-redox switch, Li3N3Mg, is constructed theoretically. Our investigation showed that a suitably oriented external electric field (OEEF) can drive a long-range excess electron transfer from Mg atoms to Li3 rings. And subsequently, an interesting intra-molecular self-redox from Li32+N33−Mg+ to Li3+N33−Mg2+ accompanying the large different electronic static first hyperpolarizability (β e0) is exhibited. The increase of the β e0 value constitutes an order of magnitude improvement from Li32+N33−Mg+ (34 986 a.u.) to Li3+N33−Mg2+ (101 225 a.u.), which indicates that Li3N3Mg is a good candidate for a self-redox NLO molecular switch. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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