Specific Oxygenated Groups Enriched Graphene Quantum Dots as Highly Efficient Enzyme Mimics

Significant progress is achieved for the utilization of graphene quantum dots as enzyme mimics in various biomedical fields recently. Although promising, the biocatalytic performance is far from satisfactory. Here, the rational design and synthesis of specific oxygenated groups enriched graphene quantum dots (o‐GQDs) via a facile oxidation reflux route is reported. These well‐prepared o‐GQDs with uniform size exhibit an ultrahigh peroxidase‐like activity in a wide range of pH values, and their superior performance is verified by using glucose detection as a typical model. Compared with classical nanozymes, these o‐GQDs show multiple times higher enzymatic activity. It is believed that the super facile synthesis strategy can greatly facilitate the practical use of o‐GQDs as enzyme mimics in the future.     

几种多态含能材料构型转变的DFT研究

为了从分子层面上对含能材料不同分子构型间的转变情况有一个直观认识,借助Gaussian 09软件,运用密度泛函理论(DFT),采用TS算法搜寻β-RDX→α-RDX、γ-HMX→β-HMX、ε-CL-20→β-CL-20及β-FOX-7→α-FOX-7在分子构型转变过程中的过渡态结构,确定了它们的构型转变过程;并通过计算吉布斯自由能随构型转变路径的变化,比较多态含能材料分子构型转变的难易程度。结果表明,由亚稳晶型到稳定晶型的转变首先会越过过渡态,克服自由能能垒转变为亚稳态结构,实现β-RDX→α-RDX、γ-HMX→β-HMX、ε-CL-20→β-CL-20及β-FOX-7→α-FOX-7分子构型转变分别需要克服的自由能能垒分别为5.25、22.21、9.69和10.24kJ/mol。因此,常温常压下β-RDX→α-RDX、γ-HMX→β-HMX、ε-CL-20→β-CL-20及β-FOX-7→α-FOX-7构型转变的难度大小排序为:HMX>>FOX-7>CL-20>RDX。     

Resistive switching characteristics of ZnO–graphene quantum dots and their use as an active component of an organic memory cell with one diode-one resistor architecture

We investigated the resistive switching characteristics of a polystyrene:ZnO–graphene quantum dots system and its potential application in a one diode-one resistor architecture of an organic memory cell. The log–log I–V plot and the temperature-variable I–V measurements revealed that the switching mechanism in a low-current state is closely related to thermally activated transport. The turn-on process was induced by a space-charge-limited current mechanism resulted from the ZnO–graphene quantum dots acting as charge trap sites, and charge transfer through filamentary path. The memory device with a diode presented a ∼10³ I_ON/I_OFF ratio, stable endurance cycles (10² cycles) and retention times (10⁴ s), and uniform cell-to-cell switching. The one diode-one resistor architecture can effectively reduce cross-talk issue and realize a cross bar array as large as ∼3 kbit in the readout margin estimation. Furthermore, a specific word was encoded using the standard ASCII character code.     

The Lise Meitner-Minerva Center for Computational Quantum Chemistry: 18 Years of Israeli-German Collaboration

We tell the story of the Lise Meitner-Minerva Center, its establishment and activities, its members and their scientific activity, and its instrumental role in weaving intense relationships with the theoretical community in Germany, and in amalgamating the Israeli community of computational quantum chemistry into a national center that enjoys a high international reputation.     

铁(Ⅲ)的碳量子点荧光猝灭效应研究及其应用

通过微波法直接在水溶液中制备了碳量子点(CDs),并研究了其荧光性质。重点讨论了铁(Ⅲ)对该量子点的荧光猝灭效应,并将其应用于铁(Ⅲ)的测定。实验表明,在pH值为6.40的磷酸氢二钠-柠檬酸缓冲溶液中,控制CDs浓度为6.24×10-5 mol/L(以碳计),在常温下反应10min时,于激发波长335nm,发射波长为450nm处进行测定,铁(Ⅲ)浓度与体系荧光猝灭程度(ΔF)呈良好的线性关系,线性回归方程为ΔF=69.816 c+4.813 6,相关系数为0.9987,线性范围为0.004~0.15mmol/L。方法检出限为2.4×10-4 mmol/L。将体系应用于水样中铁(Ⅲ)的测定,结果与原子吸收光谱法(AAS)基本一致,相对标准偏差(RSD,n=6)在1.5%~2.1%之间,加标回收率为92%~104%。     

应变纤锌矿ZnO/MgxZn1-xO量子点中离子施主束缚激子的光学性质

Within the framework of the effective-mass approximation and the dipole approximation, considering the three-dimensional confinement of the electron and hole and the strong built-in electric field(BEF) in strained wurtzite Zn O/Mg0:25Zn0:75O quantum dots(QDs), the optical properties of ionized donor-bound excitons(D+, X)are investigated theoretically using a variational method. The computations are performed in the case of finite band offset. Numerical results indicate that the optical properties of(D+, X) complexes sensitively depend on the donor position, the QD size and the BEF. The binding energy of(D+, X) complexes is larger when the donor is located in the vicinity of the left interface of the QDs, and it decreases with increasing QD size. The oscillator strength reduces with an increase in the dot height and increases with an increase in the dot radius. Furthermore, when the QD size decreases, the absorption peak intensity shows a marked increment, and the absorption coefficient peak has a blueshift. The strong BEF causes a redshift of the absorption coefficient peak and causes the absorption peak intensity to decrease remarkably. The physical reasons for these relationships have been analyzed in depth.     

一种实用的多数据库量子信息检索协议

针对目前量子私有信息检索不能适用与云存储的多数据库问题,基于现在成熟的量子密钥分发方法,提出了一种适合在多数据库环境下,实用的量子私有信息检索协议。对于不同大小的数据库,协议可通过调节参数θ和k,在保证数据库安全及用户隐私的情况下,完成信息的检索。性能分析结果表明,协议的通信复杂度低,检索成功率高、易于实施。     

Graphite Oxide and Aromatic Amines: Size Matters

Experimental and theoretical studies are performed in order to illuminate, for first time, the intercalation mechanism of polycyclic aromatic molecules into graphite oxide. Two representative molecules of this family, aniline and naphthalene amine are investigated. After intercalation, aniline molecules prefer to covalently connect to the graphene oxide matrix via chemical grafting, while napthalene amine molecules bind with the graphene oxide surface through π–π interactions. The presence of intercalated aromatic molecules between the graphene oxide layers is demonstrated by X‐ray diffraction, while the type of interaction between graphene oxide and polycyclic organic molecules is elucidated by X‐ray photoelectron spectroscopy. Combined quantum mechanical and molecular mechanical calculations describe the intercalation mechanism and the aniline grafting, rationalizing the experimental data. The present work opens new perspectives for the interaction of various aromatic molecules with graphite oxide and the so‐called “intercalation chemistry”.     

Landau-Zener模型中纠缠演化及转移的研究

研究了受外场驱动的两个二能级系统分别与两个单模量子化光场相互作用模型中纠缠演化及转移问题。该工作主要是对外场驱动的Landau-Zener模型进行了研究，采用旋转波近似的方法，通过数值计算详细分析了二能级系统初始状态、能级间的耦合常数以及驱动外场的参数对子系统间纠缠和转移特性的影响。结果表明，适当调节模型中的参数，可以使系统初始纠缠完全转移为光腔场间的纠缠，实现二能级系统与光场间的最大纠缠转移。