Unexpected Room‐Temperature Ferromagnetism in Nanostructured Bi2Te3

There is an urgent need for the development in the field of the magnetism of topological insulators, owing to the necessity for the realization of the quantum anomalous Hall effect. Herein, we discuss experimentally fabricated nanostructured hierarchical architectures of the topological insulator Bi₂Te₃ without the introduction of any exotic magnetic dopants, in which intriguing room‐temperature ferromagnetism was identified. First‐principles calculations demonstrated that the intrinsic point defect with respect to the antisite Te site is responsible for the creation of a magnetic moment. Such a mechanism, which is different from that of a vacancy defect, provides new insights into the origins of magnetism. Our findings may pave the way for developing future Bi₂Te₃‐based dissipationless spintronics and fault‐tolerant quantum computation.     

取代1-氯蒽醌中分子内卤键的电子密度拓扑分析

运用量子化学密度泛函B3LYP方法,在6-311＋＋G（d,p）基组水平上对邻位和间位取代1-氯葸醌的分子内卤键进行了研究．用电子定域函数和“分子中的原子,,理论对分子内卤键的性质进行了电子密度拓扑分析．通过对计算得到的密度矩阵进行σ-π兀分离,得到了π-键的键径和分子图,并讨论了。电荷密度和兀电荷密度对卤键的影响．结果表明,键鞍点和环鞍点处的电子密度拓扑性质均可作为衡量分子内卤键强度的量度．键鞍点和环鞍点处的电荷密度P越大,键鞍点与环鞍点的距离越大,卤键强度越大．除σ电荷密度外,π电荷密度对分子内卤键的性质也有明显影响．     

烷烃同系物气相色谱保留指数的分子拓扑研究

定义了分子中原子的平衡电负性,并用原子的平衡电负性对分子图进行着色,在距离矩阵的基础上结合分子中各原子的支化度构建了一种新的拓扑指数N1,N2和N3。该拓扑指数对分子结构实现惟一性表征,具有优良的结构选择性。将拓扑指数N1,N2和N3与烷烃在固定相角鲨烷(柱温50　℃)及SE-30(柱温80　℃)上的气相色谱保留指数进行多元线性回归,结果表明烷烃的气相色谱保留指数可分别定量描述为I(Squalane)=23.97842N1-3.86562N2+0.787379N3+42.33061,I(SE-30)=23.83937N1-3.5687N2+0.939876N3+22.11952。用上述回归方程对烷烃的气相色谱保留指数进行预测,结果表明预测值与实验值的平均相对误差均为1.31%,预测结果误差在实验误差范围内。     

CH3SH…HOO开壳型氢键复合物的结构及其电子密度拓扑性质

在DFT-B3LYP/6-311++G**水平下求得CH3SH…HOO复合物势能面上的稳定构型. 计算结果表明, 在HOO以其O8—H7作为质子供体与CH3SH分子中的S5原子为质子受体形成的氢键复合物1和2中, O8—H7明显被“拉长”, 且其伸缩振动频率发生显著的红移, 红移值分别为330.1和320.4 cm-1; 在CH3SH分子以其S5—H6作为质子供体与HOO的端基O9原子为质子受体形成的氢键复合物3和4中, 也存在类似的情况, 但S5—H6伸缩振动频率红移不大. 经MP2/6-311++G**水平计算的4种复合物含BSSE校正的相互作用能分别为-20.81, -20.10, -4.46和-4.52 kJ/mol. 自然键轨道理论(NBO)分析表明, 在CH3SH…HOO复合物1和2中, 引起H7—O8键长增加的因素包括两种电荷转移, 即孤对电子n1(S5)→σ*(H7—O8)和孤对电子n2(S5)→σ*(H7—O8), 其中后者为主要作用. 在复合物3和4中也有相似的电荷转移情况, 但轨道间的相互作用要弱一些. AIM理论分析结果表明, 4个复合物中的S5…H7间和O9…H6间都存在键鞍点, 且其Laplacian量▽2ρ(r)都是很小的正值, 说明这种相互作用介于共价键和离子键之间, 偏静电作用为主.     

基于拓扑描述函数的连续体结构拓扑优化方法

提出了一种利用拓扑描述函数(TDF)作为拓扑设计变量求解连续体结构拓扑优化问题 的新方法. 优化问题的目标函数是结构的整体柔顺性，约束条件为对于可利用材料的体积限 制. 这种方法不仅可以消除拓扑优化中经常出现的棋盘格式等数值不稳定现象，而且能够有 效地抑制传统算法处理此类优化问题时所引发的边界扩散效应. 与其它的基于水平集描述函 数的拓扑优化方法相比，所提出的算法不仅无需求解控制水平集函数演化的双曲守恒方 程，而且合理地考虑了目标函数的拓扑导数信息，因而使得算法的计算效率有了显著的提高.     

Topological aspect of Chern--Simons p-branes

By generalizing the topological current of Abelian Chern--Simons (CS) vortices, we present a topological tensor current of CS p-branes based on the \phi -mapping topological current theory. It is revealed that CS p-branes are located at the isolated zeros of the vector field \phi(x), and the topological structure of CS p-branes is characterized by the winding number of the \phi-mappings. Furthermore, the Nambu--Goto action and the equation of motion for multi CS p-branes are obtained.     

Efficient and stable wireless power transfer based on the non-Hermitian physics

As one of the most attractive non-radiative power transfer mechanisms without cables,efficient magnetic resonance wireless power transfer(WPT)in the near field has been extensively developed in recent years,and promoted a variety of practical applications,such as mobile phones,medical implant devices and electric vehicles.However,the physical mechanism behind some key limitations of the resonance WPT,such as frequency splitting and size-dependent efficiency,is not very clear under the widely used circuit model.Here,we review the recently developed efficient and stable resonance WPT based on non-Hermitian physics,which starts from a completely different avenue(utilizing loss and gain)to introduce novel functionalities to the resonance WPT.From the perspective of non-Hermitian photonics,the coherent and incoherent effects compete and coexist in the WPT system,and the weak stable of energy transfer mainly comes from the broken phase associated with the phase transition of parity-time symmetry.Based on this basic physical framework,some optimization schemes are proposed,including using nonlinear effect,using bound states in the continuum,or resorting to the system with high-order parity-time symmetry.Moreover,the combination of non-Hermitian physics and topological photonics in multi-coil system also provides a versatile platform for long-range robust WPT with topological protection.Therefore,the non-Hermitian physics can not only exactly predict the main results of current WPT systems,but also provide new ways to solve the difficulties of previous designs.     

Metastable state and macroscopic quantum tunneling of binary mixtures

We provide a mixing model to explore the metastable state and the macroscopic quantum tunneling (MQT) of binary mixtures. For , we first observe the two condensates form the symmetry-breaking state (SBS) and then suddenly transfer to the symmetry-preserving state (SPS) through the MQT. The SBS is shown to be the metastable state in our system. We find the MQT does not spontaneously arise. The inducement mechanism is the damping but not the excitations. The damping mechanism can also control the lifetime and the tunneling decay rate of the SBS. Finally, we further present the origin of these phenomena by examining the energy of the system.     

HNO二聚体蓝移氢键的理论研究

利用分子轨道从头算理论和密度泛函理论结合不同理论基组对于N-H…O蓝移氢键进行了详细的研究.利用标准方法和均衡校正方法对二聚体进行了几何优化,振动频率和相互作用能的计算.拓扑学和自然键轨道理论对于蓝移氢键的本质进行分析.自然键轨道(NBO)分析表明,σ*(N-H)轨道上电子密度降低是电子密度重排效应的结果.分子内电子重排、轨道再杂化和电子受体内部结构重组共同作用结果导致了N-H的振动频率大幅蓝移现象的出现.