Paul阱中共面构型三费米子的量子力学运动

求解了Paul阱中总自旋为S=1/2,3/2的三全同费米子体系在共面情形下的Schrdinger方程.根据其波函数节线结构和形状密度分布,研究了系统的结构和量子力学运动模式,并与玻色子体系和经典情形进行了比较.     

(Nb,N)共掺杂锐钛矿电子结构和光学性质的第一性原理研究

二氧化钛（TiO₂）作为一种性能优良的光催化剂已经受到越来越多的关注.本研究采用密度泛函理论的第一性原理和广义梯度近似+U方法,对锐钛矿结构TiO₂晶体三种可能的（Nb,N）共掺杂TiO₂的几何结构、形成能、能带结构、电子密度和光吸收系数进行了研究,并与单掺杂（Nb/N）体系进行了对比.对掺杂后体系的几何结构进行的计算表明杂质原子掺入后晶格发生了不同程度的畸变.此外,（Nb,N）共掺杂体系与纯TiO₂相比,其禁带宽度和吸收边较小.同时,与N掺杂TiO₂相比,N的2p态在共掺杂情形下变为完全占据,从而减少了电子空穴对的复合.而且共掺杂体系的形成能比N单掺杂体系低,因而更加稳定.因此,（Nb,N）共掺杂可以很好地提升锐钛矿型TiO₂在可见光波段的光催化性能.     

过量B的Ta/CoFeB/MgO薄膜垂直各向异性和温度稳定性的增强

以CoFeB/MgO为核心单元的垂直各向异性薄膜体系和相关的垂直磁隧道结已获得广泛研究,其中CoFeB的B含量基本都保持为原子比20%.本文采用磁控溅射制备了Ta/(Co0.5Fe0.5)1-xBx/MgO三明治结构及生长顺序相反的系列薄膜,并在573—623K进行真空退火,研究了样品垂直各向异性随B成分的变化.结果显示,当B含量减小到10%时,Ta/CoFeB/MgO体系的垂直各向异性明显降低;相反,当B含量增加至30%时,该体系的垂直各向异性明显增强;发现在高B含量的情形下,样品的垂直各向异性大小与温度稳定性均与三明治结构的生长顺序密切相关;获得了具有优异温度稳定性的垂直磁化MgO/CoFeB/Ta样品.结果表明适当增加B含量是增强CoFeB/MgO体系垂直各向异性和温度稳定性的有效途径之一.     

薄原子蒸汽膜的双光子光谱及Dicke窄化

薄原子蒸汽膜的单光子Dcike窄化吸收光谱可以拓展到双光子情形，以级联三能级系统为例,从理论上得到了亚多普勒结构的双光子吸收光谱，其线型表现出和单光子过程相似的与膜厚和探测光波长的比值(L/λ)相关的周期性.当L/λ=(2n+1)/2(膜厚为半波长的奇数倍)时，吸收谱线窄化现象明显.当L/λ=2n/2(膜厚为半波长的偶数倍)时，单光子情形的谱线窄化现象消失，而双光子情形的谱线仍表现为亚多普勒结构，尤其在异侧入射的情形下，可以获得极窄的双光子谱线结构. 这种结构来自原子与腔壁碰撞的消激发效应和双光子过程的抽运-探测机制的贡献. 关键词： 薄原子蒸汽膜 双光子光谱 Dicke窄化     

Paul 阱中共面三离子的量子力学问题

对Paul阱中共面三离子体系作了研究,通过分析其总角动量L=2时的情形单体密度和形状密度,确定了体系的结构和内部运动情况,并与总角动量L=0和经典情形进行了比较。     

基于自洽输运理论的介观体系动态电导的研究

基于介观体系电子动态输运的自洽理论,讨论了介观结构的动态电导.作为该理论的应用,采用一介观相干平行板电容器模型来进行研究. 结果表明:体系的动态电导与外场频率和体系费米能有关,为一复数且有有限虚部. 当外场频率较小时,动态电导随费米能的变化所呈现的特性和直流情形非常相似,但是随着外场频率的增加,两者差异就变得非常明显,体系动态电导随外场频率的变化呈现一些峰值结构. 在给定体系费米能时,动态电导随着外场频率的变化而产生振荡,并且出现了负的电导虚部,电导虚部的正负表明了体系的电容特性和电感特性. 关键词： 自洽输运理论 相干平行板电容器 电导 介观体系     

基于电磁超材料的两种等效参数提取算法的比较分析

基于传统反演算法和Kramers-Kronig关系改进算法, 分别提取弱耦合和强耦合超材料渔网结构模型的等效参数, 并对两种算法的有效性及普适性进行了探讨.理论分析及计算结果表明, 传统的反演算法可以准确地反演弱、强耦合情形下电磁超材料结构的等效参数, 但计算复杂度较高;而基于Kramers-Kronig关系的改进算法巧妙地降低了计算的复杂度, 能简单准确地提取弱耦合情形下电磁超材料结构的等效参数, 但对于强耦合情形则不适用, 原因在于强耦合情形破坏了Kramers-Kronig关系的解析且连续性要求. 研究结果拓展了等效媒质理论并可为新的电磁超材料的设计提供理论参考. 关键词： 超材料 反演算法 Kramers-Kronig关系 等效参数     

半刚性高分子链螺旋结构诱导纳米棒的有序结构

在自然界中, 螺旋结构广泛存在. 在熵的驱动下, 高分子链能在某些特殊情形下形成螺旋结构. 采用分子动力学方法研究了高分子链诱导纳米棒的自组装行为, 发现纳米棒/高分子链体系的构象与纳米棒的数量、高分子链的刚性等密切相关. 当纳米棒与高分子链之间存在适度吸附能时, 纳米棒能够形成三种完全不同的构象, 特别是在半刚性高分子链诱导下纳米棒能够形成线型排列. 研究结果对新型材料制备具有一定指导意义.     

非对称双链分子结构的热整流效应

采用非平衡分子动力学方法,研究由Frenkel-Kontorova模型构建的非对称双链分子结构体系,并考察了温度、链内耦合强度、链间耦合强度以及系统尺寸对体系的热整流效应的影响. 研究表明,低温下非对称双链体系表现出热整流效应;在一定的范围内,链间的耦合和链内的耦合强度越强,体系的热整流效果就越好;随着系统尺寸的增大,热整流效率先减小后增加,最后达到稳定. 非对称双链结构的链接粒子的功率谱行为与单链情形相似,其可以用于对热整流效应的解释. 关键词： 双链分子结构 热整流 Frenkel-Kontorova模型 链间相互作用     

不同能量的氦原子与同位素分子H2(D2，T2)碰撞分波截面的理论计算

用Tang-Toennies势模型和密耦近似方法计算了不同能量下惰性气体原子He与H₂及其同位素D₂,T₂替代碰撞体系的振转激发碰撞截面. 通过分析He-H₂(D₂,T₂)各碰撞体系分波截面的差异,总结出在H₂分子的对称同位素替代情形下He-H₂(D₂,T₂)碰撞体系分波截面随量子数和体系 关键词： 散射截面 密耦方法 同位素     

掺杂晶体材料Al2O3∶Ni2+中顺磁离子N2+局域结构及其电子顺磁共振参量的研究

按照叠加模型和微扰理论,建立了电子顺磁共振（EPR）参量（D, g_∥, g_⊥）与Al_2O3∶Ni²⁺晶体局域结构之间的定量关系. 利用EPR参量决定了Al₂O₃∶N i²⁺晶体的局域结构. 通过考虑适当的晶格畸变,成功地解释了Al₂O₃∶Ni²⁺晶体基态很大的零场分裂和各向异性的g因子. 获得了Ni²⁺ 离子上方最近邻的三个O^2-离子偏向111〕晶轴0.603°, 而Ni²⁺离子下方的三个O^2-离子偏向〔111〕晶轴0.598°.     

Molecular dynamics simulations of A-DNA in bivalent metal ions salt solution

A-form DNA is one of the biologically active double helical structure. The study of A-DNA structure has an extensive application for developing the field of DNA packaging in biotechnology. In aqueous solution, the A-DNA structure will have a free transformation, the A-DNA structure will be translated into B-form structure with the evolution of time, and eventually stabilized in the B-DNA structure. To explore the stability function of the bivalent metal ions on the A-DNA structure, a series of molecular dynamics simulations have been performed on the A-DNA of sequence (CCCGGCCGGG). The results show that bivalent metal ions (Mg²⁺, Zn²⁺, Ca²⁺) generate a great effect on the structural stability of A-DNA in the environment of high concentration. As the interaction between metal ions and electronegative DNA chains, the stability of A-DNA in solution is gradually improved with the increasing solution concentration of ions. In metal salt solution with high concentration, metal ions can be easily distributed in the solvation shells around the phosphate groups and further lead to the formation of shorter and more compact DNA structure. Also, under the condition of the same concentration and valency of the metal ions, the stability of A-DNA structure is different. The calculations indicate that the structure of A-DNA in CaCl₂ solution is less stable than in MgCl₂ and ZnCl₂ solution.     

Oxygen nonstoichiometry effect on structural modulation in Bi-2212 cuprate superconductors

The X-ray diffraction patterns for Bi₂Sr₂Ca_1−xY_xCu₂O_8+y sintered in air or Ar indicated that the reduction in the number of excess oxygen ions induced a structural change from orthorhombic to pseudotetragonal. When the oxygen contents decreased with the reducing treatment, the period of modulation in Bi₂Sr₂Ca_1−xY_xCu₂O_8+y increased. This result supported the model of excess oxygen ions in the Bi---O sheet. However, it was difficult to understand the change of modulation period with increasing Y contents using the model of excess oxygen ions in the Bi---O layers. Also, it is included that the Y substitution for Ca and La substitution for Sr in the Bi₂Sr₂CaCu₂O_8+y system result in parallel effects for the modulation structure.     

Controlling the morphology of Ag nanoclusters by ion implantation to different doses and subsequent annealing

Ag ions were implanted at 200 keV into silica with nominal doses ranging from 5x10(16) to 2x10(17) ions/cm2. We find that nanovoid-containing Ag nanoclusters form in the implanted samples with doses higher than 1x10(17) ions/cm2. When the dose is increased to 2x10(17) ions/cm2, the nanovoids gradually shrink and form a sandwiched nanocluster-nanovoid-nanocluster structure. The evolution of sandwiched nanoclusters during annealing was observed by in situ transmission electron microscopy experiments. Potential mechanisms for the formation and evolution of the irradiation-induced nanovoids and the sandwiched structure nanoclusters with increasing doses are discussed. The structural optimization of the sandwiched structure nanoclusters was performed by molecular mechanics calculations.     

Magnetic properties of one-dimensional CoCu(opba) systems and DFT studies of the building blocks

The synthesis of one-dimensional, molecule-based magnets and the investigation of their structure and physical properties are described. The one-dimensional CoCu(opba) system, where opba [ortho-phenylenebis(oxamato)] bridges the metal ions resulted in antiferromagnetic coupling, and was studied by insertion of electron donating and electron withdrawing groups in the organic ligands’ aromatic rings. In order to verify the influence of these modifications, three compounds of the formula [CoCu(opba-xy)], where x=y=CH₃ (compound 1), x=y=Cl (compound 2), x=H and y=NO₂ (compound 3) are described. The electronic structure of the oxamato bridge group has been studied using calculations at the density functional theory (DFT) level for [Cu(opba-xy)]²⁻ building blocks. Magnetic measurements in polycrystalline samples showed ferrimagnetic behavior for the three compounds. Least-squares fits of the experimental data indicate antiferromagnetic couplings J_CoCu of −35.0, −32.9 and −24.2 cm⁻¹ for 1, 2 and 3, respectively.     

Na1/2Bi1/2TiO3体系的电子结构与极化特性

采用自洽场离散变分X_α计算方法,研究了ABO₃型钙钛矿结构无铅压电陶瓷Na_1/2Bi_1/2TiO₃体系的电子结构,分析了A,B位元素取代对Na_1/2Bi_1/2TiO₃压电陶瓷极化性能的影响.结果表明:NBT体系压电陶瓷材料存在自发极化,B位离子位移使铁电性增强,Ba,Sr与Mn离子A,B位复合取代可降低矫顽场、提高自发极化强度,从而提高材料的铁电性能,并通过实验对此结论进行了验证.     

六方相LaOF纳米体系中Sm3+/Eu3+的能量转移效应

为了探讨Sm3+/Eu3+共掺体系的荧光光谱特性和能量转移机理,采用水热-烧结法制备了Sm3+/Eu3+共掺LaOF纳米晶体颗粒,并用X射线衍射和透射电子显微镜对纳米晶体颗粒进行了表征.结果显示,所制备的纳米晶体颗粒呈六方相,均匀性和分散性良好,平均粒径为70 nm左右.通过442 nm连续光激发,在六方相LaOF:Sm3+/Eu3+纳米体系中实现了Sm3+离子向Eu3+离子的能量转移,观测到了因能量转移效应而产生的Eu3+离子5D0能级的荧光发射谱线.光谱学研究发现,能量转移源于Sm3+离子4G5/2能级向Eu3+离子5D0能级的弛豫过程,并且随着受主离子Eu3+浓度的增加,能量转移效率也随之提高.     

The role of Bi2O3 as a network modifier and a network former in xBi2O3 · (1 − x)LiBO2 glass system

The effect of Bi₂O₃ on the glass transition temperature, electrical conductivity and structure of LiBO₂ glass has been investigated. T_g vs. composition curve shows three different linear regions, while there is an overall decrease in T_g with the increase in Bi₂O₃ content. The slope of these three straight lines is in a decreasing order. These results are interpreted in terms of the increase in the number of non-bridging oxygen atoms, substitution of Bi-O bond in place of B-O bond and change in Li⁺ ion concentration. The conductivity vs. composition curve exhibits two maxima which are interpreted in terms of the structural modification effect of Bi₂O₃ on LiBO₂ network and mixed-former effect, respectively. Results obtained from the XPS studies of the samples of composition x 0.005, have shown that the number of non-bridging oxygen atoms from B-O bond increases with the increase in Bi₂O₃ content. It has a maximum value at x = 0.003 where the conductivity has also exhibited a maximum value. Further increase of Bi₂O₃ content causes decrease in it. For higher Bi₂O₃ content (x * > 0.005), O 1s spectra of Bi₂O₃ has been separated out from that of Bi₂O₃. Bismuth ions have been substituted for boron ions as network former ions.     

Structure determination of the NiSi2(111) surface with medium-energy ion backscattering from individual monolayers

The surface structure of the epitaxial NiSi₂/Si(111) system has been determined applying new ion scattering methods. By detection of backscattered ions with ultrahigh energy resolution the signals from successive atomic layers are separated. Angular distributions of the yield of ions mainly backscattered from a single Ni monolayer directly provide the (sub)surface atom coordinates. In addition, analysis of the energy losses in the first atomic layer, which depend on the specific ion trajectories, allows an independent structure determination. Using either of the two methods, the NiSi₂(111) surface is found to have a bulklike topology, i.e. it is terminated by a Si---Ni---Si triple layer. Other surface structure models, such as termination by a Si double layer, are ruled out. The outermost Ni---Ni and Ni---Si interlayer spacings are found to be contracted with respect to their bulk values in the strained silicide by 0.05 ± 0.02 and 0.12 ± 0.02 Å, respectively.