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Fullerene-based amphiphiles are new types of monomers that form self-assemblies with profound applications. The conical fullerene amphiphiles (CFAs) have attracted attention for their uniquely self-assembled structures and have opened up a new field for amphiphile research. The CFAs and CFAs with different substances embedded in cavities are designed and their self-assembly behaviors are investigated using molecular dynamics (MD) simulations. The surface and internal structures of the micelles are analyzed from various perspectives, including micelle size, shape, and solvent-accessible surface area (SASA). The systems studied are all oblate micelles. In comparison, embedding Cl− or embedding Na+ in the cavities results in larger micelles and a larger deviation from the spherical shape. Two typical configurations of fullerene surfactant micelles, quadrilateral plane and tetrahedral structure, are presented. The dipole moments of the fullerene molecules are also calculated, and the results show that the embedded negatively charged Cl− leads to a decrease in the polarity of the pure fullerene molecules, while the embedded positively charged Na+ leads to an increase. [ABSTRACT FROM AUTHOR]

Chiral hybrid Mn (II)‐based halides have attracted great interest in the optoelectronic field due to their low cost, non‐toxicity, abundant structural diversity, and excellent photoluminescence, chiroptical, and nonlinear optical characteristics. Here, chiral hybrids (R/S‐MBA)MnCl3·CH3OH (MBA = C6H5CH(CH3)NH3+) and (R/S‐NPA)Cl·H2O and (R, S‐NPA)Cl (NPA = C10H7CH(CH3)NH3+) single crystals are successfully obtained using methanol (CH3OH) as an induced‐crystallization reagent by slow evaporation method. Interestingly, (R/S‐MBA)MnCl3·CH3OH single crystals with obvious circular dichroism (CD) characteristics exhibit the strong red emission characteristics originating from the d‐d transition of Mn2+ cation, while (R/S‐NPA) Cl·H2O and (R, S‐NPA)Cl exhibit blue emission originating from the organic NPA group. Based on their chiral space group P21 (no.4), (R/S‐MBA)MnCl3·CH3OH single crystals show excellent circularly polarized luminescence (CPL) with a relatively high luminescence dissymmetry factor (glum) value, which is equivalent to that of reported Mn (II)‐based metal halides. Also, (R/S‐NPA)Cl·H2O and (R/S‐MBA)MnCl3·CH3OH exhibit the obvious second harmonic generation (SHG) response. This work not only deepens the understanding of the role of methanol‐induced crystallization in improving the quality and growth habits of Mn (II)‐based halide hybrid single crystals, but also provides guidance for further structural design, crystal growth, and optoelectronic applications of multi‐functional chiral hybrid Mn (II)‐based halide materials. [ABSTRACT FROM AUTHOR]

Organic-inorganic hybrid metal halides have unique optical and electronic properties, which are advantageous in the study of nonlinear optical materials. To investigate the effect of stereoactive lone pair electrons and the induction of organic cations on the structure of hybrid antimony(III) halides on nonlinear optics, we synthesize two noncentrosymmetric hybrid antimony(III)-based halide single crystals (TMA) 3 Sb 2 X 9 (TMA = NH(CH 3 ) 3 + , X = Cl, Br) by a room-temperature slow evaporation method, and their single-crystal structures, phase transition, X-ray photoelectron spectroscopy, and energy-band structure calculations are studied. More importantly, second-harmonic generation results of (TMA) 3 Sb 2 X 9 (X = Cl, Br) are about 0.7 and 0.8 × KH 2 PO 4 (KDP), respectively. Interestingly, (TMA) 3 Sb 2 Cl 9 single crystals undergo a reversible structural transition from Pc (No. 7) at room temperature to P 2 1 / c (No. 14) at 400 K, while the (TMA) 3 Sb 2 Br 9 single crystals belong to the noncentrosymmetric space group R 3c (No. 161), which clarifies the previous results. This work not only deepens the understanding of the role in lone pair electrons and organic cations in the structural induction in antimony-based halide perovskite materials but also provides guidance for subsequent nonlinear optical explorations.