线上线下混合式教学结合翻转课堂进行酯缩合反应的教学*

采用“线上线下混合式教学”开展有机化学课程的教学工作,利用APP “学习通”将在线课堂教学和线下讲授相结合。以知识点酯缩合反应的教学为例,介绍了该教学模式的实施过程和教学效果。实践结果表明,线上线下混合式教学与翻转课堂相结合的教学模式,能够拓展化学专业学生知识面,提升学生的自主学习能力和学习的积极性,取得了较好的教学效果。     

Geometries, stabilities, and electronic properties of Be-doped gold clusters: a density functional theory study

We have systematically investigated the geometrical structures, relative stabilities and electronic properties of small bimetallic AunBe (n = 1, 2, . . . , 8) clusters using a density functional method at BP86 level. The optimized geometries reveal that the impurity beryllium atom dramatically affects the structures of the Aun clusters. The averaged binding energies, fragmentation energies, second-order difference of energies, the highest occupied-lowest unoccupied molecular orbital energy gaps and chemical hardness are investigated. All of them exhibit a pronounced odd-even alternation, manifesting that the clusters with even number of gold atoms possess relatively higher stabilities. Especially, the linear Au2Be cluster is magic cluster with the most stable chemical stability. According to the natural population analysis, it is found that charge-transferring direction between Au atom and Be atom changes at the size of n = 4.     

Effect of local structure on electron paramagnetic resonance spectra for trigonal [Cr(H2O)6]3+coordination complex in the sulfate alums series: a ligand field theory study

A simple theoretical method is introduced for studying the interrelation between electronic and molecular structures.By diagonalizing the 120 × 120 complete energy matrices,the relationships between zero-field splitting(ZFS) parameter D and local distortion parameter △θ for Cr 3+ ions doped,separately,in α-and β-alums are investigated.Our results indicate that there exists an approximately linear relationship between D and △θ in a temperature range 4.2-297 K and the signs of D and △θ are opposite to each other.Moreover,in order to understand the contribution of spin-orbit coupling coefficient ζ to ZFS parameter D,the relation between D and ζ is also discussed.     

激光驱动的毛细管等离子体尾波特性

基于激光等离子体尾波解析模型,分析了毛细管中激光与等离子体相互作用,数值计算了尾波中基本物理量。计算结果表明:毛细管等离子体尾波幅度与毛细管半径有关,在较小的毛细管中尾波幅度更大。在相同的激光与等离子体参数情况下,与无界等离子体尾波相比较,毛细管等离子体尾波中电子空泡纵向尺度、电场强度峰值、角向自生磁场强度峰值提高了60%,这些特征都表明毛细管等离子体尾波更有利于电子加速。     

Signature of symmetry of laterally coupled quantum dots in far-infrared spectrum

We study the effect of structure asymmetry on the energy spectrum and the far-infrared spectrum (FIR) of a lateral coupled quantum dot. The calculated spectrum shows that the parity break of coupled quantum dot results in more coherent superpositions in the low-lying states and exhibits unique anti-crossing in the two-electron FIR spectrum modulated by a magnetic field. We also find that the Coulomb correlation effect can make the FIR spectrum of coupled quantum dot without strict parity deviate greatly from Kohn theorem, which is just contrary to the symmetric case. Our results therefore suggest that FIR spectrum may be used to determine the symmetry of coupled quantum dot and to evaluate the degree of Coulomb interaction.     

Atomistic simulation of fccben bcc phase transition in single crystal Al under uniform compression

By molecular dynamics simulations employing an embedded atom model potential, we investigate the fcc-to-bcc phase transition in single crystal Al, caused by uniform compression. Results show that the fcc structure is unstable when the pressure is over 250 GPa, in reasonable agreement with the calculated value through the density functional theory. The morphology evolution of the structural transition and the corresponding transition mechanism are analysed in detail. The bcc (011) planes are transited from the fcc (111) plane and the (111) plane. We suggest that the transition mechanism consists mainly of compression, shear, slid and rotation of the lattice. In addition, our radial distribution function analysis explicitly indicates the phase transition of Al from fcc phase to bcc structure.     

A comparative study on geometries,stabilities, and electronic properties between bimetallic AgnX（X=Au,Cu;n=1-8）and pure silver clusters

Using the meta-generalized gradient approximation (meta-GGA) exchange correlation TPSS functional, the geo- metric structures, the relative stabilities, and the electronic properties of bimetallic Ag n X (X=Au, Cu; n=1–8) clusters are systematically investigated and compared with those of pure silver clusters. The optimized structures show that the transition point from preferentially planar to three-dimensional structure occurs at n = 6 for the Ag n Au clusters, and at n = 5 for Ag n Cu clusters. For different-sized Ag n X clusters, one X (X=Au or Cu) atom substituted Ag n+1 structure is a dominant growth pattern. The calculated fragmentation energies, second-order differences in energies, and the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) energy gaps show interesting odd–even oscillation behaviours, indicating that Ag 2,4,6,8 and Ag 1,3,5,7 X (X=Au, Cu) clusters keep high stabilities in comparison with their neighbouring clusters. The natural population analysis reveals that the charges transfer from the Ag n host to the impurity atom except for the Ag 2 Cu cluster. Moreover, vertical ionization potential (VIP), vertical electronic affinity (VEA), and chemical hardness (η) are discussed and compared in depth. The same odd–even oscillations are found for the VIP and η of the Ag n X (X=Au, Cu; n=1–8) clusters.     

A density functional theory structures,stabilities, and study on size-dependent electronic properties of bimetallic MnAgm （M=Na,Li; n ＋ m ≤ 7） clusters

The equilibrium geometries, relative stabilities, and electronic properties of MnAgm（M=Na, Li; n ＋ m ≤ 7） as well as pure Agn, Nan, Lin （n ≤ 7） clusters are systematically investigated by means of the density functional theory. The optimized geometries reveal that for 2 ≤ n ≤ 7, there are significant similarities in geometry among pure Agn, Nan, and Lin clusters, and the transitions from planar to three-dimensional configurations occur at n = 7, 7, and 6, respectively. In contrast, the first three-dimensional （3D） structures are observed at n ＋ m = 5 for both NanAgm and LinAgm clusters. When n ＋ m ≥5, a striking feature is that the trigonal bipyramid becomes the main subunit of LinAgm. Furthermore, dramatic odd-even alternative behaviours are obtained in the fragmentation energies, secondorder difference energies, highest occupied and lowest unoccupied molecular orbital energy gaps, and chemical hardness for both pure and doped clusters. The analytic results exhibit that clusters with an even electronic configuration （2, 4, 6） possess the weakest chemical reactivity and more enhanced stability.     

Topological structure effect on far-infrared spectra in a GaAs/InAs nanoring

On the basis of the growth mechanism of a GaAs/InAs nanoring,we propose a fine model which reflects the confinement details of real nanoring.Through calculations of the two-electron energy and far-infrared(FIR) spectra,we find that the ring topological structure and electron-electron interaction have great influence on the FIR spectra.The two unknown transition peaks in the experiment are determined theoretically.The theoretical results are in good agreement with the experiments.     

谈大学物理教学与学生能力的培养

由于物理学的发展日新月异，大学物理教学的内容和体系需要重新调整，即加强现代物理在工程技术中的应用，把大学物理教学内容对培养学生的能力和提高学生的素质结合起来．然而在实际教学中学时少、内容多，出现了满堂灌现象，加上普通高校条件有限，综合训练少，现代教学手段尚未普及，低年级学生自我培养能力的意识比较谈薄，导致学生的能力和综合素质较低，如何改变这种现状？我们认为只有发挥广大教师的才智，组织教材、改进方法，把培养学生的能力和掌握知识结合起来，才能达到良好的教学效果． 一、启发提问式教学．培养学生的思维能…