成功设计并通过水热法合成了一种具有功能性三维结构的镧系金属有机骨架Eu-4L，其配体为二苯胺四羧酸衍生物(H₄L)。Eu-4L的骨架中含有3D空腔，且其比表面积较高。Eu-4L不仅热稳定性较高，且在pH为3~11的范围内稳定性良好。Eu-4L可以作为荧光探针选择性识别稠环芳烃芘，其检测限为5 μmol·L^-1，具有较高的灵敏度，且具备可循环重复利用的特性。Eu-4L荧光识别芘的作用机理为稳态荧光识别机理。此外，对Eu-4L的荧光识别选择性、竞争能力也进行了详细地讨论。

为了探索AlN在光电器件的潜在应用，基于密度泛函理论，采用第一性原理计算了本征AlN和稀土元素La、Yb掺杂AlN体系的光电特性和磁性。计算结果表明：本征AlN的带隙为6.060 eV。掺入La和Yb后都在导带底产生了杂质能级，使得电子从价带到导带所需的激发能量更低，有利于光学跃迁，从而改善AlN的光学性能。Yb掺杂后自旋向上和自旋向下的价带发生了劈裂，说明Yb掺杂后产生了磁性。La、Yb替位掺杂AlN后，光吸收带边向左往低能方向移动，发生了红移现象。掺杂La和Yb后AlN体系的静态介电常数由4.63分别增大为5.14、280.44，说明掺杂之后增强了体系耐高压特性；静态折射率则由2.12分别增大为2.26、17.06，改善了AlN的光学性质。

Graphitic carbon nitride (CN)-based materials were synthesized using melamine, urea, guanidine carbonate, and thiourea as precursors via pyrolysis. The synthesized materials underwent comprehensive characterization employing techniques such as X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and nitrogen adsorption-desorption test. These materials were evaluated for their performance as cathodes with platinum sheet electrodes as anodes in the selective electrocatalytic reduction of Sn(Ⅳ) in an acid solution. During the reduction of Sn(Ⅳ) to Sn(Ⅱ), Sn(Ⅱ) can also be reduced to Sn due to the similar reduction potentials of Sn(Ⅱ) and Sn(Ⅳ). The deposition of Sn on the cathode diminishes the electrode conductivity efficiency. Therefore, the electrode material must fulfill the dual requirements of reducing Sn(Ⅳ) to Sn(Ⅱ) while preventing the reduction of Sn(Ⅱ) to Sn. In comparison to conventional cathode materials such as copper plates, graphite plates, ruthenium iridium titanium plates, and platinum plates, the CN demonstrated superior performance in the selective electrocatalytic reduction of Sn(Ⅳ) in an acidic solution. In addition, CN exhibited a lower potential in a dual-electrode electrolytic cell and maintained stability under acidic conditions, enabling the selective reduction of Sn(Ⅳ) to Sn(Ⅱ).

设计、合成了一种基于巴比妥酸衍生物的具有D-π-A结构的光学探针3。该探针能够作为一种高度灵敏和选择性的次氯酸指示剂，快速实现对次氯酸的比色和荧光信号(开-关)的双响应(约15 s)。推测的响应机制是ClO^-与C=C之间发生了亲电加成和氧化裂解反应，导致探针的D-π-A结构遭到破坏，从而阻断了其分子内电荷转移(intramolecular charge transfer，ICT)进程。探针只需一步即可合成，同时具有红光发射(628 nm)和较大的斯托克斯位移(158 nm)，检测限(limit of detection，LOD)低至14 nmol·L^-1。此外，探针还表现出低细胞毒性，并成功应用于活细胞成像。

超大硅胺基取代的低价锗化合物可以构建新颖的化学结构，提供有学术价值的新发现。二配位的超大硅胺基氯锗宾Ge(N(SiⁱPr₃)₂)Cl (1)具有空的4p轨道和孤电子对。针对这2个特点，研究了化合物1的热构型转换和菲醌氧化加成反应。1的温热分解生成了立方四锗卡宾Ge₄(NSiⁱPr₃)₄ (2)，与菲醌(L)定量氧化加成生成了胺基一氯菲二酚合锗(IV)：[Ge(N(SiⁱPr₃)₂)(L)Cl] (3)。表征了2个产物的单晶结构与组成。四锗卡宾2本质上是锗异腈的四聚体，分子呈现出畸变的立方体构型，4个Ge原子和4个N原子构成了中心立方体的8个顶点。其中Ge—N键长为0.203 6(3) nm，N—Ge—N与Ge—N—Ge的键角分别为85.51(18)°和94.32(16)°，立方体的侧面接近平行四边形。理论计算首次揭示了四锗卡宾2的成键面貌。自然键轨道(NBO)给出Ge₄N₄骨架上的20个分子轨道。轨道定域化的计算结果完好地呈现出4对Ge孤对电子、12个Ge—N键和4个Si—N键的定域轨道，能量分别为-12.22、-15.12和-20.12 eV。Ge孤对电子主要保留了4s电子的特性，而Ge—N键主要由N的2s轨道(18.4%)和2p轨道(71.3%)、Ge的4s轨道(0.75%)和4p轨道(9.43%)综合贡献形成。在化合物3的分子中，Ge^Ⅳ采取sp³杂化，由于空间位阻与非对称配位，与另外4个配位原子形成非对称四面体构型。

采用巨正则蒙特卡洛模拟和密度泛函理论结合的方式探究了不同碱金属(alkali metal，AM，包括Li、Na、K)修饰提升萘炔(naphyne，NY)和萘二炔(naphdiyne，NDY)的CO₂吸附分离性能。通过结合能和结构的电子性质分析发现，AM修饰的NY和NDY具有良好的结构稳定性。在298 K、100 kPa的条件下，Li修饰的萘二炔(Li-NDY)表现出高达11.37 mmol·g^-1的CO₂吸附量和430.85的CO₂选择性(优于N₂)。同时，利用气体吸附密度分布揭示了不同AM修饰的NY/NDY (AM-NY、AM-NDY)具有高吸附量的原因，以及二者作用效果差异的本质。最后，从吸附热、库仑和范德瓦耳斯相互作用等角度详细说明了AM引入的改性机制。

A unique 3D luminescent metal-organic framework, namely [Cd(L)(H₂O)_0.5]·DMF·2.5H₂O (1), where H₂L=3-(tetrazol-5-yl)triazole, has been successfully prepared and characterized. The framework has demonstrated excellent luminescence properties and structural stability in the water system. Notably, the luminescence intensity of 1 was significantly quenched by Cr(Ⅵ) (1 mL of Cr₂O₇^2- or 150 μL of CrO₄^2-, 1 mmol·L^-1), leading to the formation of an "on-off" luminescence silencing system (Cr₂O₇^2-@1), which was capable of accurately detecting Cr(Ⅵ) in the water system. The primary mechanism responsible for luminescence quenching was the Forster resonance energy transfer (FRET) process. Additionally, by removing the involvement of the FRET process, the luminescence intensity of the Cr₂O₇^2-@1 system could be restored, allowing for the highly selective and sensitive detection of ascorbic acid (AA) in water systems. Moreover, it has been demonstrated that 1 can successfully detect AA in vitamin C tablets, yielding recovery rates ranging from 98.20% to 103.33% and relative standard deviations (RSDs) ranging from 1.78% to 3.42%. Based on the findings of this experiment, a luminescent "IMPLICATION" molecular logic gate has been constructed utilizing AA and Cr(Ⅵ) as the chemical inputs, respectively.

The adsorption behaviors of intrinsic graphene-like GaN (g-GaN) and transition metal (TM) atom-doped g-GaN on Cl₂ and CO gas molecules were systematically investigated using first-principles calculations based on density functional theory. The results show that the adsorption of both Cl₂ and CO on the intrinsic g-GaN was physisorbed, and since the adsorption energies of both systems were positive, it indicates that the systems are unstable. On the contrary, the adsorption energies of Cl₂ and CO upon adsorption on Fe- and Co-doped g-GaN were negative and small, and the adsorption system is stable. By analyzing the properties of the density of states, charge density difference, and energy band structure, it can be concluded that the introduction of transition metal atoms can effectively enhance the interaction between gas molecules and g-GaN.

用基于第一性原理的密度泛函理论方法，对Cs₃Bi₂X₉(X=Cl、Br、I)的光电特性进行理论计算，并系统阐述这3种晶体的表面效应对光电性能的影响。结果表明，3种材料的光学特性由铋原子和卤素原子最外层p轨道上的价电子主导。在可见光区中，材料的吸收峰会随卤素原子序数的增加呈现红移，其中一维结构的Cs₃Bi₂Cl₉表面结构在光吸收能力上尤为特别且敏感；二维结构的Cs₃Bi₂Br₉光吸收能力会受厚度影响；零维结构的Cs₃Bi₂I₉非常稳定，且几乎不受表面特性和晶体厚度的影响。

Three zinc coordination polymers, {[Zn₂(bipmo)₂(ipa)₂]·3H₂O}_n (1), {[Zn(bipmo)(5-OH-ipa)]·DMA·H₂O}_n (2), and {[Zn(bipmo)(5-Me-ipa)]·H₂O}_n (3), where bipmo=bis(4-(1H-imidazol-1-yl)phenyl)methanone, H₂ipa=isophthalic acid, 5-OH-ipaH₂=5-hydroxyisophthalic acid, 5-Me-ipaH₂=5-methylisophthalic acid, were synthesized under solvothermal conditions. These complexes have been characterized by elemental analyses, IR spectra, single-crystal X-ray diffraction, etc. Complex 1 shows a 2D 2-fold interpenetrating {4⁴·6²} network. Complex 2 displays a 2D uninodal framework with the {6⁵·8} topology. Complex 3 reveals a 2D layer structure with {6³} topology. The results indicate that the presence of a 5-substituted group in the isophthalate exerts a significant influence on the formation of the final structures. The luminescent properties of the complexes in the solid state have also been studied.