Electric field induced intra-molecular self-redox: superalkali LiNMg as a candidate for NLO molecular switches
A novel intra-molecular self-redox switch, Li 3 N 3 Mg, 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 Li 3 rings. And subsequently, an interesting intra-molecular self-re...
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| Published in | Physical chemistry chemical physics : PCCP Vol. 22; no. 38; pp. 21928 - 21937 |
|---|---|
| Main Authors | , , , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
07.10.2020
|
| Online Access | Get full text |
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| Summary: | A novel intra-molecular self-redox switch, Li
3
N
3
Mg, 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 Li
3
rings. And subsequently, an interesting intra-molecular self-redox from Li
3
2+
N
3
3−
Mg
+
to Li
3
+
N
3
3−
Mg
2+
accompanying the large different electronic static first hyperpolarizability (
β
e
0
) is exhibited. The increase of the
β
e
0
value constitutes an order of magnitude improvement from Li
3
2+
N
3
3−
Mg
+
(34 986 a.u.) to Li
3
+
N
3
3−
Mg
2+
(101 225 a.u.), which indicates that Li
3
N
3
Mg is a good candidate for a self-redox NLO molecular switch.
Electric field induced intramolecular self-redox from Li
3
2+
N
3
3−
Mg
+
to Li
3
+
N
3
3−
Mg
2+
indicates Li
3
N
3
Mg to be a candidate for intra-molecular self-redox NLO switches. |
|---|---|
| Bibliography: | 3 M (M = Be, Mg, and Ca). See DOI Electronic supplementary information (ESI) available: Data of optimized geometries, detail Romberg differentiation analysis, stabilities and the first hyperpolarizabilities for Li 2+ N 10.1039/d0cp03113e |
| ISSN: | 1463-9076 1463-9084 |
| DOI: | 10.1039/d0cp03113e |