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475 results on '"Li, Zhi‐Ru"'

7. Superalkali-alkaline earthide ion pairs of δ+(AM-HMHC)-AM′δ− (AM = Li, Na and K; AM′ = Be, Mg and Ca) possessing large NLO responses and excellent electronic stabilities and alkalide characteristics: a DFT study

Author

Huang, Jiangen, Wang, Yin-Feng, Yang, Kai, Zhang, Wen, Wang, Zhi-Jun, Liu, Xuexia, and Li, Zhi-Ru

Abstract

To identify superalkali-alkaline earthide ion pairs, it's theoretically shown that, as a novel class of excess electron superalkali compounds, both chair and boat forms of (AM-HMHC)-AM′ (AM = Li, Na, and K; AM′ = Be, Mg, and Ca; HMHC = 1,4,7,10,13,16-hexamethyl-1,4,7,10,13,16-hexaazacyclooctadecane) are good candidates. An attractive superalkali-alkaline earthide ion pair in δ+(AM-HMHC)-AM′δ− is firstly exhibited, which possesses alkaline-earthide characteristics and nonlinear optical response superior to similar M+(calix[4]pyrrole)M′− (M = Li, Na, and K; M′ = Be, Mg, and Ca) with high stability. The electronic and vibrational second order hyperpolarizabilities and the frequency-dependent first hyperpolarizabilities of δ+(AM-HMHC)-AM′δ− are presented. For each pair of (AM-HMHC)-AM′, the boat conformation is preferred to its chair one in the case of Hyper–Rayleigh scattering response (βHRS). These alkaline earthides suggest prominently high βHRS up to 2.59 × 104 a.u. (boat forms of δ+(Na-HMHC)-Caδ−). We expect that this work will inspire the preparation and characterization of these new alkaline earthides as high-performance NLO materials. [ABSTRACT FROM AUTHOR]

Published
2024
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11. Knot-isomers of Moebius Cyclacene: How Does the Number of Knots Influence the Structure and First Hyperpolarizability?

Author

Xu, Hong-Liang, Li, Zhi-Ru, Su, Zhong-Min, Gu, Feng Long, and Harigaya, Kikuo

Subjects
Condensed Matter - Materials Science, Mathematical Physics, Physics - Chemical Physics
Abstract

Four large ring molecules composed by 15 nitrogen-substituted benzene rings, named as "knot-isomers of Moebius cyclacene", i.e. non-Moebius cyclacenes without a knot (0), Moebius cyclacenes with a knot (1), non-Moebius cyclacenes with two knots (2), and Moebius cyclacenes with three knots (3), are systematically studied for their structures and nonlinear optical properties. The first hyperpolarizability (beta_0) values of these four knot-isomers structures are 4693 (0) < 10484 (2) < 25419 (3) < 60846 au (1). The beta_0 values (60846 for 1, 10484 for 2 and 25419 au for 3) of the knot-isomers with knot(s) are larger than that (4693 au for 0) of the knot-isomer without a knot. It shows that the beta_0 value can be dramatically increases (13 times) by introducing the knot(s) to the cyclacenes structures. It is found that introducing knots to cyclacenes is a new means to enhance the first hyperpolarizability., Comment: 12 pages, 4 figures

Published
2009
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22. Theoretical insights into single-pole quadruple-throw (SP4T) inorganic nonlinear optics molecular switch of Na(HCN)3Na: from superalkali to superalkalides.

Author

Wang, Zhi-Jun, Wang, Yin-Feng, Zeng, Jia-Mei, Zhang, Wen, Liu, Xue-Xia, Li, Jia, and Li, Zhi-Ru

Abstract

Seeking novel multi-response molecular switches have led to the ongoing development in the field of molecular electronics. Focusing on single-pole quadruple-throw (SP4T) nonlinear optics (NLO) molecular switch with alkalide and electride's characteristics, Na(HCN)3Na is theoretically constructed with two doped sodium atoms and three hydrogen cyanides. It has been found that the oriented external electric field can drive excess electrons to transfer from one Na atom to another. Subsequently, the electride-like superalkali Na(HCN)3Na (D3h, off form) with zero dipole moment and very small static first hyperpolarizability (β e0) switches into four superalkalides (C3v, on forms) with considerably large ones. The increases in β e0 values from off to on forms constitute a 2–3 orders of magnitude. These large differences between them indicate that Na(HCN)3Na is a high-performance candidate for SP4T NLO switch. [ABSTRACT FROM AUTHOR]

Published
2022
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45. From an electride-like super alkali earth atom to a superalkalide or superalkali electride: M(HF)3M (M = Na or Li) as field-induced excellent inorganic NLO molecular switches.

Author

Wang, Yin-Feng, Wang, Jia-Jun, Li, Jia, Liu, Xue-Xia, Wang, Zhi-Jun, Huang, Jiangen, and Li, Zhi-Ru

Abstract

Exploration of novel molecular switches is an ongoing hot issue in molecular electronics. Alkalides and electrides are two typical representatives of excess electron compounds. It was found that M(HF)3M (M = Li or Na) induced by an oriented external electric field are good candidates for inorganic multi-response nonlinear optical (NLO) molecular switches. Their off forms (C3h) exhibit electride-like super alkali earth atom characteristics, while their on forms (C3v) exhibit charming superalkalide (M = Na or Li) or superalkali electride characteristics (M = Li). The increases of the static first hyperpolarizabilities (β e0) from off to on forms constitute a 2–3 orders of magnitude improvement for both M = Li and Na. These extremely large differences in β e0 reinforce the potential of M(HF)3M for applications in excellent multi-response nonlinear optical materials. [ABSTRACT FROM AUTHOR]

Published
2021
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