TM_nCOT(n+1)层状团簇的结构及其电磁性质

应用密度泛函理论研究了TM-COT(TM:Ti,Zr,Hf;cyclooctatetraene,COT,环辛四烯)层状团簇(TMnCOTn+1,n=1～3),发现这些团簇具有很好的热力学稳定性;团簇的HOMO-LUMO能隙呈现奇偶交替变化的趋势,且TM2COT3团簇的HOMO-LUMO能隙最大,暗示这种团簇的电子结构最稳定.计算得到TMCOT2团簇的结合能最大,除了TiCOT的磁矩为2μB以外,其他所有团簇的磁矩均为0,尤其重要的是,它们的自旋稳定性要比EunCOTn+1好.     

硼团簇链状结构及B5异构化反应的理论研究

采用密度泛函方法B3LYP和二阶微扰方法MP2,在6-311G*基组水平上找到一类硼团簇Bn(n=4~10)亚稳定的准一维链状结构,并且计算其相应的能量,根据计算推测了这种结构的生长趋势.为了考察其稳定性,以B5为例研究了一种稳定结构异构化为准一维链状结构硼团簇的气相反应过程.结果表明:该反应过程为单通道放热反应,放出热量为71.12 kJ.mol-1;反应历经1个过渡态,反应能垒为0.5442 eV.     

简化密度矩阵重整化群方法对自旋阶梯的模拟

发展了简化的数值密度矩阵重化群方法，并用其对开放边界条件下反铁磁自旋阶梯模型进行模拟计算，得到好的基态能量。在不同链间交换与链内耦合强度比值下，计算了自旋能隙，拟合得到了自旋能隙对不同链间耦合强度与链内耦合强度比值的公式。     

左右手系材料界面处全反射行为的特性

基于电磁场理论，推导了左右手系材料界面处发生全反射时的物理特性，分析了相位变化情况.提出利用左右手系材料构成周期性结构，观测全反射时介质中隐失波干涉的实验设想，并从理论上计算了干涉条纹的分布. 关键词： 左手材料 负折射率 全反射 隐失波     

S＝1铁磁模型中阻挫和各向异性引起的量子相变

利用密度矩阵重整化群(density matrix renormalization group,DMRG)方法研究近邻作用为铁磁耦合、次近邻为反铁磁耦合的一维S=1的各向异性海森堡自旋模型.计算了该系统的基态能、z轴自旋关联函数和面内自旋关联函数.结果表明:各向异性值Δ和阻挫α的相互作用使得系统基态发生相变;在低阻挫区域,Δ>1时系统为铁磁相,0<Δ<1时基态处于自旋液体相;在阻挫较大的区域,自旋关联函数随距离的增大呈现指数函数形式衰减,且具有周期振荡特征,与自旋S=1/2的结果形成鲜明的对比.     

半导体纳米晶在生物标记领域的应用

对半导体纳米晶的概念、性质、应用前景进行了概述,详细介绍了以ZnS、ZnSe半导体纳米晶体为代表的由IIB-VI族原子组成的低毒半导体纳米晶的制备、光谱学性质及其当前在生物标记领域的应用.     

A Compton scattering image reconstruction algorithm based on total variation minimization

Compton scattering imaging is a novel radiation imaging method using scattered photons.Its main characteristics are detectors that do not have to be on the opposite side of the source,so avoiding the rotation process.The reconstruction problem of Compton scattering imaging is the inverse problem to solve electron densities from nonlinear equations,which is ill-posed.This means the solution exhibits instability and sensitivity to noise or erroneous measurements.Using the theory for reconstruction of sparse images,a reconstruction algorithm based on total variation minimization is proposed.The reconstruction problem is described as an optimization problem with nonlinear data-consistency constraint.The simulated results show that the proposed algorithm could reduce reconstruction error and improve image quality,especially when there are not enough measurements.     

提高研究生英语学习的可持续发展能力

大学英语教学进行了改革并且取得段性成果,而非英语专业研究生英语教学的改革却处于相对的"静止期",现行的研究生英语教学存在着教学大纲滞后问题,研究生英语教学改革势在必行,本文提出了从教学大纲,教学内容,教学模式,教学方法,教材使用,评估体系等方面进行改革,使研究生英语教学改革与大学英语教学改革同步前进,提高研究生可持续发展学习能力,使研究生能真正能用英语表达思想,能胜用学术论文,科研报告的写作,能用英语在其专业方面顺利的进行国际合作和交流。     

Magnetization Reversal in Magnetic Bilayer Systems

Magnetization reversal in magnetic soft/hard bilayer systems is studied analytically by means of a variational method for magnetic energies in a continuum model. The demagnetization curve is involved with nonlinear equations,and the solution is given implicitly in the form of Jacobi functions,which is valid for the total reversal process. Based on the non-trivial solutions, hysteresis loops, as well as the maximum energy product(BH)_(max) versus thicknesses of soft/hard layers are obtained. With regard to(BH)_(max), improvement of the remanence competes with loss of coercive force. As a result, an optimum condition exists. For a given thickness of the hard layer, the optimum condition at which the largest(BH)_(max) could be achieved is discussed, which is slightly different from previous works.